1-(3-benzylsulfanylpropyl)-3-(3,4-dimethoxyphenyl)thiourea

C19H24N2O2S2 — CID 100691949

IUPAC1-(3-benzylsulfanylpropyl)-3-(3,4-dimethoxyphenyl)thiourea
SMILESCOc1ccc(NC(=S)NCCCSCc2ccccc2)cc1OC
InChIInChI=1S/C19H24N2O2S2/c1-22-17-10-9-16(13-18(17)23-2)21-19(24)20-11-6-12-25-14-15-7-4-3-5-8-15/h3-5,7-10,13H,6,11-12,14H2,1-2H3,(H2,20,21,24)
InChIKeyKJTULJWNDSPYRC-UHFFFAOYSA-N
MW376.55 g/mol
LogP4.31
Rot. Bonds9

About 1-(3-benzylsulfanylpropyl)-3-(3,4-dimethoxyphenyl)thiourea

1-(3-benzylsulfanylpropyl)-3-(3,4-dimethoxyphenyl)thiourea (PubChem CID 100691949) has the molecular formula C19H24N2O2S2 and a molecular weight of 376.55 g/mol. Its IUPAC name is 1-(3-benzylsulfanylpropyl)-3-(3,4-dimethoxyphenyl)thiourea.

Molecular Properties

Compound Name1-(3-benzylsulfanylpropyl)-3-(3,4-dimethoxyphenyl)thiourea
PubChem CID100691949
Molecular FormulaC19H24N2O2S2
Molecular Weight376.55 g/mol
Exact Mass376.13
IUPAC Name1-(3-benzylsulfanylpropyl)-3-(3,4-dimethoxyphenyl)thiourea
SMILESCOc1ccc(NC(=S)NCCCSCc2ccccc2)cc1OC
InChIInChI=1S/C19H24N2O2S2/c1-22-17-10-9-16(13-18(17)23-2)21-19(24)20-11-6-12-25-14-15-7-4-3-5-8-15/h3-5,7-10,13H,6,11-12,14H2,1-2H3,(H2,20,21,24)
InChIKeyKJTULJWNDSPYRC-UHFFFAOYSA-N
XLogP4.31
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.55
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(3,4-dimethoxyphenyl)-3-[3-[(2-fluorophenyl)methylsulfanyl]propyl]thiourea
CID 100697573
1-(3,4-dimethoxyphenyl)-3-(2-phenylethyl)thiourea
CID 7738775
1-(3,4-dimethoxyphenyl)-3-(3-methoxypropyl)thiourea
CID 2725123
1-(3,4-dimethoxyphenyl)-3-octylthiourea
CID 19651030
1-(3-benzylsulfanylpropyl)-3-(3-bromophenyl)thiourea
CID 100691812
1-(3,4-dimethoxyphenyl)-3-(3-naphthalen-1-ylpropyl)thiourea
CID 100757098
1-(3,4-dimethoxyphenyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]thiourea
CID 4993331
1-(3,4-dimethoxyphenyl)-3-[3-(2-ethoxyphenyl)propyl]thiourea
CID 100614905
methyl 3-(2-benzylsulfanylethylcarbamothioylamino)benzoate
CID 100585828
1-(4-anilinophenyl)-3-(2-benzylsulfanylethyl)thiourea
CID 100569550
1-[(2S)-2-benzylbutyl]-3-(3,4-dimethoxyphenyl)thiourea
CID 100704521
1-[3-(benzimidazol-1-yl)propyl]-3-(3,4-dimethoxyphenyl)thiourea
CID 11501573

Frequently Asked Questions

What is the IUPAC name of 1-(3-benzylsulfanylpropyl)-3-(3,4-dimethoxyphenyl)thiourea?
The IUPAC name of 1-(3-benzylsulfanylpropyl)-3-(3,4-dimethoxyphenyl)thiourea (CID 100691949) is 1-(3-benzylsulfanylpropyl)-3-(3,4-dimethoxyphenyl)thiourea.
What is the SMILES notation for 1-(3-benzylsulfanylpropyl)-3-(3,4-dimethoxyphenyl)thiourea?
The canonical SMILES for 1-(3-benzylsulfanylpropyl)-3-(3,4-dimethoxyphenyl)thiourea is COc1ccc(NC(=S)NCCCSCc2ccccc2)cc1OC.
What is the InChIKey of 1-(3-benzylsulfanylpropyl)-3-(3,4-dimethoxyphenyl)thiourea?
The InChIKey is KJTULJWNDSPYRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O2S2/c1-22-17-10-9-16(13-18(17)23-2)21-19(24)20-11-6-12-25-14-15-7-4-3-5-8-15/h3-5,7-10,13H,6,11-12,14H2,1-2H3,(H2,20,21,24).
What are the key properties of 1-(3-benzylsulfanylpropyl)-3-(3,4-dimethoxyphenyl)thiourea?
1-(3-benzylsulfanylpropyl)-3-(3,4-dimethoxyphenyl)thiourea has a molecular weight of 376.55 g/mol, XLogP of 4.31, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-benzylsulfanylpropyl)-3-(3,4-dimethoxyphenyl)thiourea is sourced from PubChem (CID 100691949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).