(2-propylphenyl)carbamodithioic acid

C10H13NS2 — CID 87193127

IUPAC(2-propylphenyl)carbamodithioic acid
SMILESCCCc1ccccc1NC(=S)S
InChIInChI=1S/C10H13NS2/c1-2-5-8-6-3-4-7-9(8)11-10(12)13/h3-4,6-7H,2,5H2,1H3,(H2,11,12,13)
InChIKeyLNNZVMOBGLQQDF-UHFFFAOYSA-N
MW211.36 g/mol
LogP3.27
Rot. Bonds3

About (2-propylphenyl)carbamodithioic acid

(2-propylphenyl)carbamodithioic acid (PubChem CID 87193127) has the molecular formula C10H13NS2 and a molecular weight of 211.36 g/mol. Its IUPAC name is (2-propylphenyl)carbamodithioic acid.

Molecular Properties

Compound Name(2-propylphenyl)carbamodithioic acid
PubChem CID87193127
Molecular FormulaC10H13NS2
Molecular Weight211.36 g/mol
Exact Mass211.05
IUPAC Name(2-propylphenyl)carbamodithioic acid
SMILESCCCc1ccccc1NC(=S)S
InChIInChI=1S/C10H13NS2/c1-2-5-8-6-3-4-7-9(8)11-10(12)13/h3-4,6-7H,2,5H2,1H3,(H2,11,12,13)
InChIKeyLNNZVMOBGLQQDF-UHFFFAOYSA-N
XLogP3.27
TPSA12.03 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.36
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(2-butylphenyl)carbamodithioic acid;tungsten
CID 174689067
(2-heptylphenyl)carbamodithioic acid
CID 14981915
(2-nonylphenyl)carbamodithioic acid;hydrate
CID 172688080
trizinc;bis((2,3-dipropylphenyl)carbamodithioic acid);disulfide
CID 173085467
1-propan-2-yl-3-(2-propylphenyl)thiourea
CID 115579635
ethane;N-(2-propylphenyl)acetamide
CID 142804217
1-(2-methoxyethyl)-3-(2-propylphenyl)thiourea
CID 115579636
1,1-diethyl-3-(2-propylphenyl)urea
CID 113233204
zinc bis(N-(2-butylphenyl)carbamodithioate)
CID 87339212
(2-pentylphenyl)carbamothioic S-acid
CID 87699926
1-carbamothioyl-N-(2-propylphenyl)cyclopropane-1-carboxamide
CID 80589899
2-methylidene-N-(2-propylphenyl)butanamide
CID 142073975

Frequently Asked Questions

What is the IUPAC name of (2-propylphenyl)carbamodithioic acid?
The IUPAC name of (2-propylphenyl)carbamodithioic acid (CID 87193127) is (2-propylphenyl)carbamodithioic acid.
What is the SMILES notation for (2-propylphenyl)carbamodithioic acid?
The canonical SMILES for (2-propylphenyl)carbamodithioic acid is CCCc1ccccc1NC(=S)S.
What is the InChIKey of (2-propylphenyl)carbamodithioic acid?
The InChIKey is LNNZVMOBGLQQDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NS2/c1-2-5-8-6-3-4-7-9(8)11-10(12)13/h3-4,6-7H,2,5H2,1H3,(H2,11,12,13).
What are the key properties of (2-propylphenyl)carbamodithioic acid?
(2-propylphenyl)carbamodithioic acid has a molecular weight of 211.36 g/mol, XLogP of 3.27, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2-propylphenyl)carbamodithioic acid is sourced from PubChem (CID 87193127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).