(2-heptylphenyl)carbamodithioic acid

C14H21NS2 — CID 14981915

IUPAC(2-heptylphenyl)carbamodithioic acid
SMILESCCCCCCCc1ccccc1NC(=S)S
InChIInChI=1S/C14H21NS2/c1-2-3-4-5-6-9-12-10-7-8-11-13(12)15-14(16)17/h7-8,10-11H,2-6,9H2,1H3,(H2,15,16,17)
InChIKeyOAVBZXZDKNNUEE-UHFFFAOYSA-N
MW267.46 g/mol
LogP4.83
Rot. Bonds7

About (2-heptylphenyl)carbamodithioic acid

(2-heptylphenyl)carbamodithioic acid (PubChem CID 14981915) has the molecular formula C14H21NS2 and a molecular weight of 267.46 g/mol. Its IUPAC name is (2-heptylphenyl)carbamodithioic acid.

Molecular Properties

Compound Name(2-heptylphenyl)carbamodithioic acid
PubChem CID14981915
Molecular FormulaC14H21NS2
Molecular Weight267.46 g/mol
Exact Mass267.11
IUPAC Name(2-heptylphenyl)carbamodithioic acid
SMILESCCCCCCCc1ccccc1NC(=S)S
InChIInChI=1S/C14H21NS2/c1-2-3-4-5-6-9-12-10-7-8-11-13(12)15-14(16)17/h7-8,10-11H,2-6,9H2,1H3,(H2,15,16,17)
InChIKeyOAVBZXZDKNNUEE-UHFFFAOYSA-N
XLogP4.83
TPSA12.03 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.46
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(2-nonylphenyl)carbamodithioic acid;hydrate
CID 172688080
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CID 87193127
(2-pentylphenyl)carbamothioic S-acid
CID 87699926
(2-heptadecylphenyl)carbamic acid
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zinc bis(N-(2-butylphenyl)carbamodithioate)
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1-nonyl-2-pentylbenzene
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1-dodecyl-2-hexylbenzene
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1-hexadecyl-2-pentylbenzene
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Frequently Asked Questions

What is the IUPAC name of (2-heptylphenyl)carbamodithioic acid?
The IUPAC name of (2-heptylphenyl)carbamodithioic acid (CID 14981915) is (2-heptylphenyl)carbamodithioic acid.
What is the SMILES notation for (2-heptylphenyl)carbamodithioic acid?
The canonical SMILES for (2-heptylphenyl)carbamodithioic acid is CCCCCCCc1ccccc1NC(=S)S.
What is the InChIKey of (2-heptylphenyl)carbamodithioic acid?
The InChIKey is OAVBZXZDKNNUEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NS2/c1-2-3-4-5-6-9-12-10-7-8-11-13(12)15-14(16)17/h7-8,10-11H,2-6,9H2,1H3,(H2,15,16,17).
What are the key properties of (2-heptylphenyl)carbamodithioic acid?
(2-heptylphenyl)carbamodithioic acid has a molecular weight of 267.46 g/mol, XLogP of 4.83, 7 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2-heptylphenyl)carbamodithioic acid is sourced from PubChem (CID 14981915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).