1-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-3-[3-(2-ethyl-4-methylimidazol-1-yl)propyl]thiourea

C20H33N5OS2 — CID 54300435

IUPAC1-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-3-[3-(2-ethyl-4-methylimidazol-1-yl)propyl]thiourea
SMILESCCc1nc(C)cn1CCCNC(=S)NCCSCc1ccc(CN(C)C)o1
InChIInChI=1S/C20H33N5OS2/c1-5-19-23-16(2)13-25(19)11-6-9-21-20(27)22-10-12-28-15-18-8-7-17(26-18)14-24(3)4/h7-8,13H,5-6,9-12,14-15H2,1-4H3,(H2,21,22,27)
InChIKeySDULMJNTZQQZNB-UHFFFAOYSA-N
MW423.65 g/mol
LogP3.20
Rot. Bonds12

About 1-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-3-[3-(2-ethyl-4-methylimidazol-1-yl)propyl]thiourea

1-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-3-[3-(2-ethyl-4-methylimidazol-1-yl)propyl]thiourea (PubChem CID 54300435) has the molecular formula C20H33N5OS2 and a molecular weight of 423.65 g/mol. Its IUPAC name is 1-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-3-[3-(2-ethyl-4-methylimidazol-1-yl)propyl]thiourea.

Molecular Properties

Compound Name1-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-3-[3-(2-ethyl-4-methylimidazol-1-yl)propyl]thiourea
PubChem CID54300435
Molecular FormulaC20H33N5OS2
Molecular Weight423.65 g/mol
Exact Mass423.21
IUPAC Name1-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-3-[3-(2-ethyl-4-methylimidazol-1-yl)propyl]thiourea
SMILESCCc1nc(C)cn1CCCNC(=S)NCCSCc1ccc(CN(C)C)o1
InChIInChI=1S/C20H33N5OS2/c1-5-19-23-16(2)13-25(19)11-6-9-21-20(27)22-10-12-28-15-18-8-7-17(26-18)14-24(3)4/h7-8,13H,5-6,9-12,14-15H2,1-4H3,(H2,21,22,27)
InChIKeySDULMJNTZQQZNB-UHFFFAOYSA-N
XLogP3.20
TPSA58.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.65
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-3-[3-(2-ethylimidazol-1-yl)propyl]thiourea
CID 13210772
1-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-3-[3-(4-methylimidazol-1-yl)propyl]thiourea
CID 13210774
1-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-3-(2-ethoxyphenyl)thiourea
CID 74229490
1-N'-[3-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]propyl]-1-N-methyl-2-nitroethene-1,1-diamine
CID 70573052
3-N,4-N-bis[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-1,2,5-oxadiazole-3,4-diamine
CID 14434275
N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]pyridine-3-carboxamide
CID 12831860
1-[4-[5-[(dimethylamino)methyl]furan-2-yl]butyl]-3-methylthiourea
CID 23452145
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]thiourea
CID 5159621
1-(3-chloro-4-methylphenyl)-3-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]urea
CID 5082818
trans-(1S,3S)-N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-3-hydroxycyclohexane-1-carboxamide
CID 91772741
N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-5-methylpyrimidin-2-amine
CID 72886323
N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-N'-[12-[[1-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylamino]-2-nitroethylidene]amino]dodecyl]-2-nitroethanimidamide
CID 54417467

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-3-[3-(2-ethyl-4-methylimidazol-1-yl)propyl]thiourea?
The IUPAC name of 1-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-3-[3-(2-ethyl-4-methylimidazol-1-yl)propyl]thiourea (CID 54300435) is 1-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-3-[3-(2-ethyl-4-methylimidazol-1-yl)propyl]thiourea.
What is the SMILES notation for 1-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-3-[3-(2-ethyl-4-methylimidazol-1-yl)propyl]thiourea?
The canonical SMILES for 1-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-3-[3-(2-ethyl-4-methylimidazol-1-yl)propyl]thiourea is CCc1nc(C)cn1CCCNC(=S)NCCSCc1ccc(CN(C)C)o1.
What is the InChIKey of 1-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-3-[3-(2-ethyl-4-methylimidazol-1-yl)propyl]thiourea?
The InChIKey is SDULMJNTZQQZNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N5OS2/c1-5-19-23-16(2)13-25(19)11-6-9-21-20(27)22-10-12-28-15-18-8-7-17(26-18)14-24(3)4/h7-8,13H,5-6,9-12,14-15H2,1-4H3,(H2,21,22,27).
What are the key properties of 1-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-3-[3-(2-ethyl-4-methylimidazol-1-yl)propyl]thiourea?
1-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-3-[3-(2-ethyl-4-methylimidazol-1-yl)propyl]thiourea has a molecular weight of 423.65 g/mol, XLogP of 3.20, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-3-[3-(2-ethyl-4-methylimidazol-1-yl)propyl]thiourea is sourced from PubChem (CID 54300435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).