1-(4-butan-2-ylphenyl)-3-(thiophen-2-ylmethyl)thiourea

C16H20N2S2 — CID 2954698

IUPAC1-(4-butan-2-ylphenyl)-3-(thiophen-2-ylmethyl)thiourea
SMILESCCC(C)c1ccc(NC(=S)NCc2cccs2)cc1
InChIInChI=1S/C16H20N2S2/c1-3-12(2)13-6-8-14(9-7-13)18-16(19)17-11-15-5-4-10-20-15/h4-10,12H,3,11H2,1-2H3,(H2,17,18,19)
InChIKeyFQDHBVVZKPNTAE-UHFFFAOYSA-N
MW304.48 g/mol
LogP4.75
Rot. Bonds5

About 1-(4-butan-2-ylphenyl)-3-(thiophen-2-ylmethyl)thiourea

1-(4-butan-2-ylphenyl)-3-(thiophen-2-ylmethyl)thiourea (PubChem CID 2954698) has the molecular formula C16H20N2S2 and a molecular weight of 304.48 g/mol. Its IUPAC name is 1-(4-butan-2-ylphenyl)-3-(thiophen-2-ylmethyl)thiourea.

Molecular Properties

Compound Name1-(4-butan-2-ylphenyl)-3-(thiophen-2-ylmethyl)thiourea
PubChem CID2954698
Molecular FormulaC16H20N2S2
Molecular Weight304.48 g/mol
Exact Mass304.11
IUPAC Name1-(4-butan-2-ylphenyl)-3-(thiophen-2-ylmethyl)thiourea
SMILESCCC(C)c1ccc(NC(=S)NCc2cccs2)cc1
InChIInChI=1S/C16H20N2S2/c1-3-12(2)13-6-8-14(9-7-13)18-16(19)17-11-15-5-4-10-20-15/h4-10,12H,3,11H2,1-2H3,(H2,17,18,19)
InChIKeyFQDHBVVZKPNTAE-UHFFFAOYSA-N
XLogP4.75
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.48
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-{2-[(4-Methylphenyl)sulfanyl]ethyl}-3-phenylthiourea
CID 2172121
N,N-diethyl-4-{[(2-thienylmethyl)amino]methyl}aniline hydrochloride
CID 2976089
N-benzyl-N'-(2,4-dimethylphenyl)-N-(thien-2-ylmethyl)thiourea
CID 4246039
N-[2-(dimethylamino)ethyl]-N'-(4-methylphenyl)-N-(thien-2-ylmethyl)thiourea
CID 4598531
N-[2-(dimethylamino)ethyl]-N'-(3-methylphenyl)-N-(thien-2-ylmethyl)thiourea
CID 4598533
N-(4-methylphenyl)-2-(thiophen-2-yl)pyrrolidine-1-carboxamide
CID 4881057
N-benzyl-N'-(2-methylphenyl)-N-(thien-2-ylmethyl)thiourea
CID 16193217
1-Naphthalen-1-yl-3-(thiophen-2-ylmethyl)thiourea
CID 970583
N-[2-(dimethylamino)ethyl]-N'-(2-ethylphenyl)-N-(thien-2-ylmethyl)thiourea
CID 4600984
1-Phenyl-3-(thiophen-2-ylmethyl)thiourea
CID 841821
1-(2,3-Dimethylphenyl)-3-(thiophen-2-ylmethyl)thiourea
CID 800183
1-(2,4-Dimethylphenyl)-3-(thiophen-2-ylmethyl)thiourea
CID 800329

Frequently Asked Questions

What is the IUPAC name of 1-(4-butan-2-ylphenyl)-3-(thiophen-2-ylmethyl)thiourea?
The IUPAC name of 1-(4-butan-2-ylphenyl)-3-(thiophen-2-ylmethyl)thiourea (CID 2954698) is 1-(4-butan-2-ylphenyl)-3-(thiophen-2-ylmethyl)thiourea.
What is the SMILES notation for 1-(4-butan-2-ylphenyl)-3-(thiophen-2-ylmethyl)thiourea?
The canonical SMILES for 1-(4-butan-2-ylphenyl)-3-(thiophen-2-ylmethyl)thiourea is CCC(C)c1ccc(NC(=S)NCc2cccs2)cc1.
What is the InChIKey of 1-(4-butan-2-ylphenyl)-3-(thiophen-2-ylmethyl)thiourea?
The InChIKey is FQDHBVVZKPNTAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2S2/c1-3-12(2)13-6-8-14(9-7-13)18-16(19)17-11-15-5-4-10-20-15/h4-10,12H,3,11H2,1-2H3,(H2,17,18,19).
What are the key properties of 1-(4-butan-2-ylphenyl)-3-(thiophen-2-ylmethyl)thiourea?
1-(4-butan-2-ylphenyl)-3-(thiophen-2-ylmethyl)thiourea has a molecular weight of 304.48 g/mol, XLogP of 4.75, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butan-2-ylphenyl)-3-(thiophen-2-ylmethyl)thiourea is sourced from PubChem (CID 2954698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).