1-(2,3-dimethylphenyl)-3-[2-(thiophen-3-ylmethylsulfanyl)ethyl]thiourea

C16H20N2S3 — CID 8563110

IUPAC1-(2,3-dimethylphenyl)-3-[2-(thiophen-3-ylmethylsulfanyl)ethyl]thiourea
SMILESCc1cccc(NC(=S)NCCSCc2ccsc2)c1C
InChIInChI=1S/C16H20N2S3/c1-12-4-3-5-15(13(12)2)18-16(19)17-7-9-21-11-14-6-8-20-10-14/h3-6,8,10H,7,9,11H2,1-2H3,(H2,17,18,19)
InChIKeyDFUYVCPRBAYRBU-UHFFFAOYSA-N
MW336.55 g/mol
LogP4.58
Rot. Bonds6

About 1-(2,3-dimethylphenyl)-3-[2-(thiophen-3-ylmethylsulfanyl)ethyl]thiourea

1-(2,3-dimethylphenyl)-3-[2-(thiophen-3-ylmethylsulfanyl)ethyl]thiourea (PubChem CID 8563110) has the molecular formula C16H20N2S3 and a molecular weight of 336.55 g/mol. Its IUPAC name is 1-(2,3-dimethylphenyl)-3-[2-(thiophen-3-ylmethylsulfanyl)ethyl]thiourea.

Molecular Properties

Compound Name1-(2,3-dimethylphenyl)-3-[2-(thiophen-3-ylmethylsulfanyl)ethyl]thiourea
PubChem CID8563110
Molecular FormulaC16H20N2S3
Molecular Weight336.55 g/mol
Exact Mass336.08
IUPAC Name1-(2,3-dimethylphenyl)-3-[2-(thiophen-3-ylmethylsulfanyl)ethyl]thiourea
SMILESCc1cccc(NC(=S)NCCSCc2ccsc2)c1C
InChIInChI=1S/C16H20N2S3/c1-12-4-3-5-15(13(12)2)18-16(19)17-7-9-21-11-14-6-8-20-10-14/h3-6,8,10H,7,9,11H2,1-2H3,(H2,17,18,19)
InChIKeyDFUYVCPRBAYRBU-UHFFFAOYSA-N
XLogP4.58
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.55
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(4-methoxyphenyl)-3-[2-(thiophen-3-ylmethylsulfanyl)ethyl]thiourea
CID 8563087
1-(2-benzylsulfanylethyl)-3-(2-chloro-3-methylphenyl)thiourea
CID 100569489
1-(2,3-dimethylphenyl)-3-ethylthiourea
CID 4930198
2-N,6-N-bis[2-(thiophen-3-ylmethylsulfanyl)ethyl]pyridine-2,6-dicarboxamide
CID 39044507
1-benzyl-3-(2,3-dimethylphenyl)thiourea
CID 799294
1-(2,3-dimethylphenyl)-3-(ethylcarbamothioylamino)thiourea
CID 7941891
1-(2,3-dimethylphenyl)-3-[2-(3-hydroxypropylsulfanyl)ethyl]urea
CID 111105028
1-[(2S)-butan-2-yl]-3-(2,3-dimethylphenyl)thiourea
CID 8619676
3,5-dimethyl-N-[2-(thiophen-3-ylmethylsulfanyl)ethyl]-1,2-oxazole-4-carboxamide
CID 18158466
1-(2-benzylsulfanylethyl)-3-(2,6-difluorophenyl)thiourea
CID 100585640
N-(thiophen-2-ylmethyl)-2-(thiophen-3-ylmethylsulfanyl)ethanamine
CID 115574180
2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxo-N-[2-(thiophen-3-ylmethylsulfanyl)ethyl]acetamide
CID 18284701

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dimethylphenyl)-3-[2-(thiophen-3-ylmethylsulfanyl)ethyl]thiourea?
The IUPAC name of 1-(2,3-dimethylphenyl)-3-[2-(thiophen-3-ylmethylsulfanyl)ethyl]thiourea (CID 8563110) is 1-(2,3-dimethylphenyl)-3-[2-(thiophen-3-ylmethylsulfanyl)ethyl]thiourea.
What is the SMILES notation for 1-(2,3-dimethylphenyl)-3-[2-(thiophen-3-ylmethylsulfanyl)ethyl]thiourea?
The canonical SMILES for 1-(2,3-dimethylphenyl)-3-[2-(thiophen-3-ylmethylsulfanyl)ethyl]thiourea is Cc1cccc(NC(=S)NCCSCc2ccsc2)c1C.
What is the InChIKey of 1-(2,3-dimethylphenyl)-3-[2-(thiophen-3-ylmethylsulfanyl)ethyl]thiourea?
The InChIKey is DFUYVCPRBAYRBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2S3/c1-12-4-3-5-15(13(12)2)18-16(19)17-7-9-21-11-14-6-8-20-10-14/h3-6,8,10H,7,9,11H2,1-2H3,(H2,17,18,19).
What are the key properties of 1-(2,3-dimethylphenyl)-3-[2-(thiophen-3-ylmethylsulfanyl)ethyl]thiourea?
1-(2,3-dimethylphenyl)-3-[2-(thiophen-3-ylmethylsulfanyl)ethyl]thiourea has a molecular weight of 336.55 g/mol, XLogP of 4.58, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dimethylphenyl)-3-[2-(thiophen-3-ylmethylsulfanyl)ethyl]thiourea is sourced from PubChem (CID 8563110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).