4-propan-2-ylbenzenecarbothioamide

C10H13NS — CID 2078831

IUPAC4-propan-2-ylbenzenecarbothioamide
SMILESCC(C)c1ccc(C(N)=S)cc1
InChIInChI=1S/C10H13NS/c1-7(2)8-3-5-9(6-4-8)10(11)12/h3-7H,1-2H3,(H2,11,12)
InChIKeySDNLXXUGUAWDAT-UHFFFAOYSA-N
MW179.29 g/mol
LogP2.44
Rot. Bonds2

About 4-propan-2-ylbenzenecarbothioamide

4-propan-2-ylbenzenecarbothioamide (PubChem CID 2078831) has the molecular formula C10H13NS and a molecular weight of 179.29 g/mol. Its IUPAC name is 4-propan-2-ylbenzenecarbothioamide.

Molecular Properties

Compound Name4-propan-2-ylbenzenecarbothioamide
PubChem CID2078831
Molecular FormulaC10H13NS
Molecular Weight179.29 g/mol
Exact Mass179.08
IUPAC Name4-propan-2-ylbenzenecarbothioamide
SMILESCC(C)c1ccc(C(N)=S)cc1
InChIInChI=1S/C10H13NS/c1-7(2)8-3-5-9(6-4-8)10(11)12/h3-7H,1-2H3,(H2,11,12)
InChIKeySDNLXXUGUAWDAT-UHFFFAOYSA-N
XLogP2.44
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.29
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

Thiobenzamide
CID 683563
4-Ethylbenzenecarbothioamide
CID 2525970
2-Phenylethanethioamide
CID 731368
3-Methylbenzenecarbothioamide
CID 736826
4-Isopropylbenzylamine
CID 138221
4-Methylbenzenecarbothioamide
CID 737209
1-(4-Isopropylphenyl)ethanamine
CID 3728039
Cumylamine
CID 68509
4-(Trifluoromethyl)thiobenzamide
CID 2734823
4-tert-Butylbenzylamine
CID 2735655
(4-Ethylphenyl)methanamine
CID 3870219
2,4-Dimethylbenzenecarbothioamide
CID 2517680

Frequently Asked Questions

What is the IUPAC name of 4-propan-2-ylbenzenecarbothioamide?
The IUPAC name of 4-propan-2-ylbenzenecarbothioamide (CID 2078831) is 4-propan-2-ylbenzenecarbothioamide.
What is the SMILES notation for 4-propan-2-ylbenzenecarbothioamide?
The canonical SMILES for 4-propan-2-ylbenzenecarbothioamide is CC(C)c1ccc(C(N)=S)cc1.
What is the InChIKey of 4-propan-2-ylbenzenecarbothioamide?
The InChIKey is SDNLXXUGUAWDAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NS/c1-7(2)8-3-5-9(6-4-8)10(11)12/h3-7H,1-2H3,(H2,11,12).
What are the key properties of 4-propan-2-ylbenzenecarbothioamide?
4-propan-2-ylbenzenecarbothioamide has a molecular weight of 179.29 g/mol, XLogP of 2.44, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propan-2-ylbenzenecarbothioamide is sourced from PubChem (CID 2078831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).