4-cyclopentylbenzenecarbothioamide

C12H15NS — CID 83387162

IUPAC4-cyclopentylbenzenecarbothioamide
SMILESNC(=S)c1ccc(C2CCCC2)cc1
InChIInChI=1S/C12H15NS/c13-12(14)11-7-5-10(6-8-11)9-3-1-2-4-9/h5-9H,1-4H2,(H2,13,14)
InChIKeyNDNWKJDOEYBJTN-UHFFFAOYSA-N
MW205.33 g/mol
LogP2.98
Rot. Bonds2

About 4-cyclopentylbenzenecarbothioamide

4-cyclopentylbenzenecarbothioamide (PubChem CID 83387162) has the molecular formula C12H15NS and a molecular weight of 205.33 g/mol. Its IUPAC name is 4-cyclopentylbenzenecarbothioamide.

Molecular Properties

Compound Name4-cyclopentylbenzenecarbothioamide
PubChem CID83387162
Molecular FormulaC12H15NS
Molecular Weight205.33 g/mol
Exact Mass205.09
IUPAC Name4-cyclopentylbenzenecarbothioamide
SMILESNC(=S)c1ccc(C2CCCC2)cc1
InChIInChI=1S/C12H15NS/c13-12(14)11-7-5-10(6-8-11)9-3-1-2-4-9/h5-9H,1-4H2,(H2,13,14)
InChIKeyNDNWKJDOEYBJTN-UHFFFAOYSA-N
XLogP2.98
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.33
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-cyclopentylbenzenecarbothioamide?
The IUPAC name of 4-cyclopentylbenzenecarbothioamide (CID 83387162) is 4-cyclopentylbenzenecarbothioamide.
What is the SMILES notation for 4-cyclopentylbenzenecarbothioamide?
The canonical SMILES for 4-cyclopentylbenzenecarbothioamide is NC(=S)c1ccc(C2CCCC2)cc1.
What is the InChIKey of 4-cyclopentylbenzenecarbothioamide?
The InChIKey is NDNWKJDOEYBJTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NS/c13-12(14)11-7-5-10(6-8-11)9-3-1-2-4-9/h5-9H,1-4H2,(H2,13,14).
What are the key properties of 4-cyclopentylbenzenecarbothioamide?
4-cyclopentylbenzenecarbothioamide has a molecular weight of 205.33 g/mol, XLogP of 2.98, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopentylbenzenecarbothioamide is sourced from PubChem (CID 83387162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).