1-[4-(3-ethyl-2-oxo-5-sulfanylimidazol-1-yl)-3,3-dimethylbutyl]-3-[[[4-(3-ethyl-2-oxo-5-sulfanylimidazol-1-yl)-3,3-dimethylbutyl]carbamothioylamino]methyl]thiourea

C25H44N8O2S4 — CID 91445708

IUPAC1-[4-(3-ethyl-2-oxo-5-sulfanylimidazol-1-yl)-3,3-dimethylbutyl]-3-[[[4-(3-ethyl-2-oxo-5-sulfanylimidazol-1-yl)-3,3-dimethylbutyl]carbamothioylamino]methyl]thiourea
SMILESCCn1cc(S)n(CC(C)(C)CCNC(=S)NCNC(=S)NCCC(C)(C)Cn2c(S)cn(CC)c2=O)c1=O
InChIInChI=1S/C25H44N8O2S4/c1-7-30-13-18(36)32(22(30)34)15-24(3,4)9-11-26-20(38)28-17-29-21(39)27-12-10-25(5,6)16-33-19(37)14-31(8-2)23(33)35/h13-14,36-37H,7-12,15-17H2,1-6H3,(H2,26,28,38)(H2,27,29,39)
InChIKeyUVNBKMFRTXGOKQ-UHFFFAOYSA-N
MW616.95 g/mol
LogP2.65
Rot. Bonds14

About 1-[4-(3-ethyl-2-oxo-5-sulfanylimidazol-1-yl)-3,3-dimethylbutyl]-3-[[[4-(3-ethyl-2-oxo-5-sulfanylimidazol-1-yl)-3,3-dimethylbutyl]carbamothioylamino]methyl]thiourea

1-[4-(3-ethyl-2-oxo-5-sulfanylimidazol-1-yl)-3,3-dimethylbutyl]-3-[[[4-(3-ethyl-2-oxo-5-sulfanylimidazol-1-yl)-3,3-dimethylbutyl]carbamothioylamino]methyl]thiourea (PubChem CID 91445708) has the molecular formula C25H44N8O2S4 and a molecular weight of 616.95 g/mol. Its IUPAC name is 1-[4-(3-ethyl-2-oxo-5-sulfanylimidazol-1-yl)-3,3-dimethylbutyl]-3-[[[4-(3-ethyl-2-oxo-5-sulfanylimidazol-1-yl)-3,3-dimethylbutyl]carbamothioylamino]methyl]thiourea.

Molecular Properties

Compound Name1-[4-(3-ethyl-2-oxo-5-sulfanylimidazol-1-yl)-3,3-dimethylbutyl]-3-[[[4-(3-ethyl-2-oxo-5-sulfanylimidazol-1-yl)-3,3-dimethylbutyl]carbamothioylamino]methyl]thiourea
PubChem CID91445708
Molecular FormulaC25H44N8O2S4
Molecular Weight616.95 g/mol
Exact Mass616.25
IUPAC Name1-[4-(3-ethyl-2-oxo-5-sulfanylimidazol-1-yl)-3,3-dimethylbutyl]-3-[[[4-(3-ethyl-2-oxo-5-sulfanylimidazol-1-yl)-3,3-dimethylbutyl]carbamothioylamino]methyl]thiourea
SMILESCCn1cc(S)n(CC(C)(C)CCNC(=S)NCNC(=S)NCCC(C)(C)Cn2c(S)cn(CC)c2=O)c1=O
InChIInChI=1S/C25H44N8O2S4/c1-7-30-13-18(36)32(22(30)34)15-24(3,4)9-11-26-20(38)28-17-29-21(39)27-12-10-25(5,6)16-33-19(37)14-31(8-2)23(33)35/h13-14,36-37H,7-12,15-17H2,1-6H3,(H2,26,28,38)(H2,27,29,39)
InChIKeyUVNBKMFRTXGOKQ-UHFFFAOYSA-N
XLogP2.65
TPSA101.98 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.95
LogP ≤ 52.65
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-3-[5-[3-[5-(3-ethyl-5-sulfanyl-2-sulfanylideneimidazol-1-yl)-4,4-dimethylpentyl]sulfanylpropylsulfanyl]-2,2-dimethylpentyl]-4-hydroxyimidazol-2-one
CID 90969532
1-(3-ethyl-5-hydroxy-2-oxoimidazol-1-yl)-15-(3-ethyl-5-sulfanyl-2-sulfanylideneimidazol-1-yl)-2,2,14,14-tetramethylpentadecane-6,10-dione
CID 90971801
1-ethyl-3-[4-[3-[4-(3-ethyl-5-sulfanyl-2-sulfanylideneimidazol-1-yl)-3,3-dimethylbutyl]sulfanylpropylsulfanyl]-2,2-dimethylbutyl]-4-sulfanylimidazole-2-thione
CID 91032092
1-(4-hydroxy-3,3-dimethylbutyl)-3-[[(4-hydroxy-3,3-dimethylbutyl)carbamothioylamino]methyl]thiourea
CID 11610269
5-[(4-carboxy-3,3-dimethylbutyl)carbamothioylamino]-3,3-dimethylpentanoic acid
CID 11290511
1-ethyl-3-[4-[3-[3-(3-ethyl-2-oxo-5-sulfanylimidazol-1-yl)-3-methylbutyl]sulfinylpropylsulfinyl]-2-methylbutan-2-yl]-4-sulfanylimidazol-2-one
CID 90771667
1-ethyl-3-[4-[3-[4-(3-ethyl-5-hydroxy-2-sulfanylideneimidazol-1-yl)-3,3-dimethylbutoxy]propoxy]-2,2-dimethylbutyl]-4-hydroxyimidazole-2-thione
CID 91210294
1-[3-(5-hydroxy-4-oxopyran-3-yl)-3-methylbutyl]-3-[3-[[3-(5-hydroxy-4-oxopyran-3-yl)-3-methylbutyl]carbamothioylamino]propyl]thiourea
CID 11563036
5-amino-1-ethyl-3-(3,3,3-trifluoropropyl)pyrimidine-2,4-dione
CID 64553758
1,3-bis(3-amino-3-methylbutyl)thiourea
CID 54335220
1,3-diethyl-5-(methylamino)pyrimidine-2,4-dione
CID 12034251
1-ethyl-3-[2-(methylamino)ethyl]imidazol-2-one
CID 80580623

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-ethyl-2-oxo-5-sulfanylimidazol-1-yl)-3,3-dimethylbutyl]-3-[[[4-(3-ethyl-2-oxo-5-sulfanylimidazol-1-yl)-3,3-dimethylbutyl]carbamothioylamino]methyl]thiourea?
The IUPAC name of 1-[4-(3-ethyl-2-oxo-5-sulfanylimidazol-1-yl)-3,3-dimethylbutyl]-3-[[[4-(3-ethyl-2-oxo-5-sulfanylimidazol-1-yl)-3,3-dimethylbutyl]carbamothioylamino]methyl]thiourea (CID 91445708) is 1-[4-(3-ethyl-2-oxo-5-sulfanylimidazol-1-yl)-3,3-dimethylbutyl]-3-[[[4-(3-ethyl-2-oxo-5-sulfanylimidazol-1-yl)-3,3-dimethylbutyl]carbamothioylamino]methyl]thiourea.
What is the SMILES notation for 1-[4-(3-ethyl-2-oxo-5-sulfanylimidazol-1-yl)-3,3-dimethylbutyl]-3-[[[4-(3-ethyl-2-oxo-5-sulfanylimidazol-1-yl)-3,3-dimethylbutyl]carbamothioylamino]methyl]thiourea?
The canonical SMILES for 1-[4-(3-ethyl-2-oxo-5-sulfanylimidazol-1-yl)-3,3-dimethylbutyl]-3-[[[4-(3-ethyl-2-oxo-5-sulfanylimidazol-1-yl)-3,3-dimethylbutyl]carbamothioylamino]methyl]thiourea is CCn1cc(S)n(CC(C)(C)CCNC(=S)NCNC(=S)NCCC(C)(C)Cn2c(S)cn(CC)c2=O)c1=O.
What is the InChIKey of 1-[4-(3-ethyl-2-oxo-5-sulfanylimidazol-1-yl)-3,3-dimethylbutyl]-3-[[[4-(3-ethyl-2-oxo-5-sulfanylimidazol-1-yl)-3,3-dimethylbutyl]carbamothioylamino]methyl]thiourea?
The InChIKey is UVNBKMFRTXGOKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H44N8O2S4/c1-7-30-13-18(36)32(22(30)34)15-24(3,4)9-11-26-20(38)28-17-29-21(39)27-12-10-25(5,6)16-33-19(37)14-31(8-2)23(33)35/h13-14,36-37H,7-12,15-17H2,1-6H3,(H2,26,28,38)(H2,27,29,39).
What are the key properties of 1-[4-(3-ethyl-2-oxo-5-sulfanylimidazol-1-yl)-3,3-dimethylbutyl]-3-[[[4-(3-ethyl-2-oxo-5-sulfanylimidazol-1-yl)-3,3-dimethylbutyl]carbamothioylamino]methyl]thiourea?
1-[4-(3-ethyl-2-oxo-5-sulfanylimidazol-1-yl)-3,3-dimethylbutyl]-3-[[[4-(3-ethyl-2-oxo-5-sulfanylimidazol-1-yl)-3,3-dimethylbutyl]carbamothioylamino]methyl]thiourea has a molecular weight of 616.95 g/mol, XLogP of 2.65, 14 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-ethyl-2-oxo-5-sulfanylimidazol-1-yl)-3,3-dimethylbutyl]-3-[[[4-(3-ethyl-2-oxo-5-sulfanylimidazol-1-yl)-3,3-dimethylbutyl]carbamothioylamino]methyl]thiourea is sourced from PubChem (CID 91445708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).