1-(4-tert-butylphenyl)-3-(thiophen-2-ylmethyl)thiourea

C16H20N2S2 — CID 2105931

IUPAC1-(4-tert-butylphenyl)-3-(thiophen-2-ylmethyl)thiourea
SMILESCC(C)(C)c1ccc(NC(=S)NCc2cccs2)cc1
InChIInChI=1S/C16H20N2S2/c1-16(2,3)12-6-8-13(9-7-12)18-15(19)17-11-14-5-4-10-20-14/h4-10H,11H2,1-3H3,(H2,17,18,19)
InChIKeyPMYNSLQJVYZORD-UHFFFAOYSA-N
MW304.48 g/mol
LogP4.53
Rot. Bonds3

About 1-(4-tert-butylphenyl)-3-(thiophen-2-ylmethyl)thiourea

1-(4-tert-butylphenyl)-3-(thiophen-2-ylmethyl)thiourea (PubChem CID 2105931) has the molecular formula C16H20N2S2 and a molecular weight of 304.48 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)-3-(thiophen-2-ylmethyl)thiourea.

Molecular Properties

Compound Name1-(4-tert-butylphenyl)-3-(thiophen-2-ylmethyl)thiourea
PubChem CID2105931
Molecular FormulaC16H20N2S2
Molecular Weight304.48 g/mol
Exact Mass304.11
IUPAC Name1-(4-tert-butylphenyl)-3-(thiophen-2-ylmethyl)thiourea
SMILESCC(C)(C)c1ccc(NC(=S)NCc2cccs2)cc1
InChIInChI=1S/C16H20N2S2/c1-16(2,3)12-6-8-13(9-7-12)18-15(19)17-11-14-5-4-10-20-14/h4-10H,11H2,1-3H3,(H2,17,18,19)
InChIKeyPMYNSLQJVYZORD-UHFFFAOYSA-N
XLogP4.53
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.48
LogP ≤ 54.53
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-(4-tert-butylphenyl)-3-(2,2-dimethylpropyl)thiourea
CID 168749874
1-(thiophen-2-ylmethyl)-3-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]thiourea
CID 71893810
1-(4-methyl-2-oxochromen-7-yl)-3-(thiophen-2-ylmethyl)thiourea
CID 2210606
2-(4-acetamidophenyl)-N-(thiophen-2-ylmethyl)acetamide
CID 9363258
1-[4-[(5-bromo-2-ethoxyphenyl)sulfonylamino]phenyl]-3-(thiophen-2-ylmethyl)thiourea
CID 2099520
1-(4-tert-butylphenyl)-3-(2,2-diphenylethyl)thiourea
CID 3281911
1-[4-(diethylamino)phenyl]-3-(2-thiophen-2-ylethyl)thiourea
CID 3827341
5-(4-tert-butylphenyl)-N-(thiophen-2-ylmethyl)-1,3,4-thiadiazole-2-carboxamide
CID 57081749
2-[(4-tert-butylphenyl)carbamothioylamino]ethyl-dimethylazanium
CID 8620616
1-cyclopropyl-3-(thiophen-2-ylmethyl)thiourea
CID 2730103
5-tert-butyl-1-N,3-N-bis(thiophen-2-ylmethyl)benzene-1,3-dicarboxamide
CID 2801009
N-(thiophen-2-ylmethylcarbamothioyl)benzamide
CID 892758

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenyl)-3-(thiophen-2-ylmethyl)thiourea?
The IUPAC name of 1-(4-tert-butylphenyl)-3-(thiophen-2-ylmethyl)thiourea (CID 2105931) is 1-(4-tert-butylphenyl)-3-(thiophen-2-ylmethyl)thiourea.
What is the SMILES notation for 1-(4-tert-butylphenyl)-3-(thiophen-2-ylmethyl)thiourea?
The canonical SMILES for 1-(4-tert-butylphenyl)-3-(thiophen-2-ylmethyl)thiourea is CC(C)(C)c1ccc(NC(=S)NCc2cccs2)cc1.
What is the InChIKey of 1-(4-tert-butylphenyl)-3-(thiophen-2-ylmethyl)thiourea?
The InChIKey is PMYNSLQJVYZORD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2S2/c1-16(2,3)12-6-8-13(9-7-12)18-15(19)17-11-14-5-4-10-20-14/h4-10H,11H2,1-3H3,(H2,17,18,19).
What are the key properties of 1-(4-tert-butylphenyl)-3-(thiophen-2-ylmethyl)thiourea?
1-(4-tert-butylphenyl)-3-(thiophen-2-ylmethyl)thiourea has a molecular weight of 304.48 g/mol, XLogP of 4.53, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylphenyl)-3-(thiophen-2-ylmethyl)thiourea is sourced from PubChem (CID 2105931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).