(2-pentylphenyl)carbamothioic S-acid

C12H17NOS — CID 87699926

IUPAC(2-pentylphenyl)carbamothioic S-acid
SMILESCCCCCc1ccccc1NC(=O)S
InChIInChI=1S/C12H17NOS/c1-2-3-4-7-10-8-5-6-9-11(10)13-12(14)15/h5-6,8-9H,2-4,7H2,1H3,(H2,13,14,15)
InChIKeyHZKBRXTUGLFBCC-UHFFFAOYSA-N
MW223.34 g/mol
LogP3.88
Rot. Bonds5

About (2-pentylphenyl)carbamothioic S-acid

(2-pentylphenyl)carbamothioic S-acid (PubChem CID 87699926) has the molecular formula C12H17NOS and a molecular weight of 223.34 g/mol. Its IUPAC name is (2-pentylphenyl)carbamothioic S-acid.

Molecular Properties

Compound Name(2-pentylphenyl)carbamothioic S-acid
PubChem CID87699926
Molecular FormulaC12H17NOS
Molecular Weight223.34 g/mol
Exact Mass223.10
IUPAC Name(2-pentylphenyl)carbamothioic S-acid
SMILESCCCCCc1ccccc1NC(=O)S
InChIInChI=1S/C12H17NOS/c1-2-3-4-7-10-8-5-6-9-11(10)13-12(14)15/h5-6,8-9H,2-4,7H2,1H3,(H2,13,14,15)
InChIKeyHZKBRXTUGLFBCC-UHFFFAOYSA-N
XLogP3.88
TPSA29.10 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.34
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

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CID 87179093
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(2-heptylphenyl)carbamodithioic acid
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(2-nonylphenyl)carbamodithioic acid;hydrate
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CID 174689067
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CID 105460610

Frequently Asked Questions

What is the IUPAC name of (2-pentylphenyl)carbamothioic S-acid?
The IUPAC name of (2-pentylphenyl)carbamothioic S-acid (CID 87699926) is (2-pentylphenyl)carbamothioic S-acid.
What is the SMILES notation for (2-pentylphenyl)carbamothioic S-acid?
The canonical SMILES for (2-pentylphenyl)carbamothioic S-acid is CCCCCc1ccccc1NC(=O)S.
What is the InChIKey of (2-pentylphenyl)carbamothioic S-acid?
The InChIKey is HZKBRXTUGLFBCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NOS/c1-2-3-4-7-10-8-5-6-9-11(10)13-12(14)15/h5-6,8-9H,2-4,7H2,1H3,(H2,13,14,15).
What are the key properties of (2-pentylphenyl)carbamothioic S-acid?
(2-pentylphenyl)carbamothioic S-acid has a molecular weight of 223.34 g/mol, XLogP of 3.88, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2-pentylphenyl)carbamothioic S-acid is sourced from PubChem (CID 87699926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).