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

C19H31N5OS2 — CID 13210772

IUPAC1-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-3-[3-(2-ethylimidazol-1-yl)propyl]thiourea
SMILESCCc1nccn1CCCNC(=S)NCCSCc1ccc(CN(C)C)o1
InChIInChI=1S/C19H31N5OS2/c1-4-18-20-9-12-24(18)11-5-8-21-19(26)22-10-13-27-15-17-7-6-16(25-17)14-23(2)3/h6-7,9,12H,4-5,8,10-11,13-15H2,1-3H3,(H2,21,22,26)
InChIKeyLJDLWAMQEPPYFC-UHFFFAOYSA-N
MW409.63 g/mol
LogP2.89
Rot. Bonds12

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

1-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-3-[3-(2-ethylimidazol-1-yl)propyl]thiourea (PubChem CID 13210772) has the molecular formula C19H31N5OS2 and a molecular weight of 409.63 g/mol. Its IUPAC name is 1-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-3-[3-(2-ethylimidazol-1-yl)propyl]thiourea.

Molecular Properties

Compound Name1-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-3-[3-(2-ethylimidazol-1-yl)propyl]thiourea
PubChem CID13210772
Molecular FormulaC19H31N5OS2
Molecular Weight409.63 g/mol
Exact Mass409.20
IUPAC Name1-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-3-[3-(2-ethylimidazol-1-yl)propyl]thiourea
SMILESCCc1nccn1CCCNC(=S)NCCSCc1ccc(CN(C)C)o1
InChIInChI=1S/C19H31N5OS2/c1-4-18-20-9-12-24(18)11-5-8-21-19(26)22-10-13-27-15-17-7-6-16(25-17)14-23(2)3/h6-7,9,12H,4-5,8,10-11,13-15H2,1-3H3,(H2,21,22,26)
InChIKeyLJDLWAMQEPPYFC-UHFFFAOYSA-N
XLogP2.89
TPSA58.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.63
LogP ≤ 52.89
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-(4-methylimidazol-1-yl)propyl]thiourea
CID 13210774
1-N'-[3-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]propyl]-1-N-methyl-2-nitroethene-1,1-diamine
CID 70573052
2-ethyl-1-(3-ethylsulfanylpropyl)imidazole
CID 115769672
N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-5-methylpyrimidin-2-amine
CID 72886323
N-[3-(2-ethylimidazol-1-yl)propyl]furan-2-carboxamide
CID 13371088
2-ethyl-1-[6-(2-ethylimidazol-1-yl)hexyl]imidazole
CID 132598751
trans-(1S,3S)-N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-3-hydroxycyclohexane-1-carboxamide
CID 91772741
2-ethyl-1-(4-methylsulfanylbutyl)imidazole
CID 141069920
(E)-1-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylamino]-N-methyl-2-nitroethenamine oxide
CID 91873244
1-[4-[5-[(dimethylamino)methyl]furan-2-yl]butyl]-3-methylthiourea
CID 23452145
N'-[1-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylamino]-2-nitroethenyl]-N-[1-[2-(furan-2-ylmethylsulfanyl)ethylamino]-2-nitroethenyl]dodecane-1,12-diamine
CID 86737714
N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-4-(4-methylpiperazin-1-yl)-1,2,5-thiadiazol-3-amine
CID 56990164

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-3-[3-(2-ethylimidazol-1-yl)propyl]thiourea?
The IUPAC name of 1-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-3-[3-(2-ethylimidazol-1-yl)propyl]thiourea (CID 13210772) is 1-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-3-[3-(2-ethylimidazol-1-yl)propyl]thiourea.
What is the SMILES notation for 1-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-3-[3-(2-ethylimidazol-1-yl)propyl]thiourea?
The canonical SMILES for 1-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-3-[3-(2-ethylimidazol-1-yl)propyl]thiourea is CCc1nccn1CCCNC(=S)NCCSCc1ccc(CN(C)C)o1.
What is the InChIKey of 1-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-3-[3-(2-ethylimidazol-1-yl)propyl]thiourea?
The InChIKey is LJDLWAMQEPPYFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N5OS2/c1-4-18-20-9-12-24(18)11-5-8-21-19(26)22-10-13-27-15-17-7-6-16(25-17)14-23(2)3/h6-7,9,12H,4-5,8,10-11,13-15H2,1-3H3,(H2,21,22,26).
What are the key properties of 1-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-3-[3-(2-ethylimidazol-1-yl)propyl]thiourea?
1-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-3-[3-(2-ethylimidazol-1-yl)propyl]thiourea has a molecular weight of 409.63 g/mol, XLogP of 2.89, 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-ethylimidazol-1-yl)propyl]thiourea is sourced from PubChem (CID 13210772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).