1-(4-methoxyphenyl)-3-[2-(thiophen-3-ylmethylsulfanyl)ethyl]thiourea

C15H18N2OS3 — CID 8563087

IUPAC1-(4-methoxyphenyl)-3-[2-(thiophen-3-ylmethylsulfanyl)ethyl]thiourea
SMILESCOc1ccc(NC(=S)NCCSCc2ccsc2)cc1
InChIInChI=1S/C15H18N2OS3/c1-18-14-4-2-13(3-5-14)17-15(19)16-7-9-21-11-12-6-8-20-10-12/h2-6,8,10H,7,9,11H2,1H3,(H2,16,17,19)
InChIKeyYMJYLJAQTCBSNE-UHFFFAOYSA-N
MW338.52 g/mol
LogP3.98
Rot. Bonds7

About 1-(4-methoxyphenyl)-3-[2-(thiophen-3-ylmethylsulfanyl)ethyl]thiourea

1-(4-methoxyphenyl)-3-[2-(thiophen-3-ylmethylsulfanyl)ethyl]thiourea (PubChem CID 8563087) has the molecular formula C15H18N2OS3 and a molecular weight of 338.52 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-3-[2-(thiophen-3-ylmethylsulfanyl)ethyl]thiourea.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-3-[2-(thiophen-3-ylmethylsulfanyl)ethyl]thiourea
PubChem CID8563087
Molecular FormulaC15H18N2OS3
Molecular Weight338.52 g/mol
Exact Mass338.06
IUPAC Name1-(4-methoxyphenyl)-3-[2-(thiophen-3-ylmethylsulfanyl)ethyl]thiourea
SMILESCOc1ccc(NC(=S)NCCSCc2ccsc2)cc1
InChIInChI=1S/C15H18N2OS3/c1-18-14-4-2-13(3-5-14)17-15(19)16-7-9-21-11-12-6-8-20-10-12/h2-6,8,10H,7,9,11H2,1H3,(H2,16,17,19)
InChIKeyYMJYLJAQTCBSNE-UHFFFAOYSA-N
XLogP3.98
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.52
LogP ≤ 53.98
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-(2,3-dimethylphenyl)-3-[2-(thiophen-3-ylmethylsulfanyl)ethyl]thiourea
CID 8563110
1-(2-benzylsulfanylethyl)-3-(4-phenoxyphenyl)thiourea
CID 100569536
1-(3-hydroxypropyl)-3-(4-methoxyphenyl)thiourea
CID 2285324
1-[2-(4-bromophenyl)sulfanylethyl]-3-(4-methoxyphenyl)thiourea
CID 8680595
1-dodecyl-3-(4-methoxyphenyl)thiourea
CID 19651361
1-(4-anilinophenyl)-3-(2-benzylsulfanylethyl)thiourea
CID 100569550
1-(2,5-dimethoxyphenyl)-5-oxo-N-[2-(thiophen-3-ylmethylsulfanyl)ethyl]pyrrolidine-3-carboxamide
CID 47023932
1-[3-(4-methoxyphenyl)sulfanylpropyl]-3-(4-propan-2-ylphenyl)thiourea
CID 100755456
1-[2-(4-methoxyphenyl)ethyl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea
CID 100591769
1-(4-methoxyphenyl)-3-(2,2,2-trifluoroethyl)thiourea
CID 143565339
2-(5-acetyl-2-methoxyphenyl)-N-[2-(thiophen-3-ylmethylsulfanyl)ethyl]acetamide
CID 18119889
1-[2-(furan-2-ylmethylsulfanyl)ethyl]-3-(3-methoxyphenyl)thiourea
CID 3853126

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-3-[2-(thiophen-3-ylmethylsulfanyl)ethyl]thiourea?
The IUPAC name of 1-(4-methoxyphenyl)-3-[2-(thiophen-3-ylmethylsulfanyl)ethyl]thiourea (CID 8563087) is 1-(4-methoxyphenyl)-3-[2-(thiophen-3-ylmethylsulfanyl)ethyl]thiourea.
What is the SMILES notation for 1-(4-methoxyphenyl)-3-[2-(thiophen-3-ylmethylsulfanyl)ethyl]thiourea?
The canonical SMILES for 1-(4-methoxyphenyl)-3-[2-(thiophen-3-ylmethylsulfanyl)ethyl]thiourea is COc1ccc(NC(=S)NCCSCc2ccsc2)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-3-[2-(thiophen-3-ylmethylsulfanyl)ethyl]thiourea?
The InChIKey is YMJYLJAQTCBSNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2OS3/c1-18-14-4-2-13(3-5-14)17-15(19)16-7-9-21-11-12-6-8-20-10-12/h2-6,8,10H,7,9,11H2,1H3,(H2,16,17,19).
What are the key properties of 1-(4-methoxyphenyl)-3-[2-(thiophen-3-ylmethylsulfanyl)ethyl]thiourea?
1-(4-methoxyphenyl)-3-[2-(thiophen-3-ylmethylsulfanyl)ethyl]thiourea has a molecular weight of 338.52 g/mol, XLogP of 3.98, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-3-[2-(thiophen-3-ylmethylsulfanyl)ethyl]thiourea is sourced from PubChem (CID 8563087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).