(4-chloro-2-propylphenyl)methyl carbamimidothioate

C11H15ClN2S — CID 89358922

IUPAC(4-chloro-2-propylphenyl)methyl carbamimidothioate
SMILES[H]/N=C(\N)SCc1ccc(Cl)cc1CCC
InChIInChI=1S/C11H15ClN2S/c1-2-3-8-6-10(12)5-4-9(8)7-15-11(13)14/h4-6H,2-3,7H2,1H3,(H3,13,14)
InChIKeyANYVMWTUABLDTJ-UHFFFAOYSA-N
MW242.78 g/mol
LogP3.42
Rot. Bonds4

About (4-chloro-2-propylphenyl)methyl carbamimidothioate

(4-chloro-2-propylphenyl)methyl carbamimidothioate (PubChem CID 89358922) has the molecular formula C11H15ClN2S and a molecular weight of 242.78 g/mol. Its IUPAC name is (4-chloro-2-propylphenyl)methyl carbamimidothioate.

Molecular Properties

Compound Name(4-chloro-2-propylphenyl)methyl carbamimidothioate
PubChem CID89358922
Molecular FormulaC11H15ClN2S
Molecular Weight242.78 g/mol
Exact Mass242.06
IUPAC Name(4-chloro-2-propylphenyl)methyl carbamimidothioate
SMILES[H]/N=C(\N)SCc1ccc(Cl)cc1CCC
InChIInChI=1S/C11H15ClN2S/c1-2-3-8-6-10(12)5-4-9(8)7-15-11(13)14/h4-6H,2-3,7H2,1H3,(H3,13,14)
InChIKeyANYVMWTUABLDTJ-UHFFFAOYSA-N
XLogP3.42
TPSA49.87 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.78
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-chloro-2-propylphenyl)methyl carbamimidothioate?
The IUPAC name of (4-chloro-2-propylphenyl)methyl carbamimidothioate (CID 89358922) is (4-chloro-2-propylphenyl)methyl carbamimidothioate.
What is the SMILES notation for (4-chloro-2-propylphenyl)methyl carbamimidothioate?
The canonical SMILES for (4-chloro-2-propylphenyl)methyl carbamimidothioate is [H]/N=C(\N)SCc1ccc(Cl)cc1CCC.
What is the InChIKey of (4-chloro-2-propylphenyl)methyl carbamimidothioate?
The InChIKey is ANYVMWTUABLDTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClN2S/c1-2-3-8-6-10(12)5-4-9(8)7-15-11(13)14/h4-6H,2-3,7H2,1H3,(H3,13,14).
What are the key properties of (4-chloro-2-propylphenyl)methyl carbamimidothioate?
(4-chloro-2-propylphenyl)methyl carbamimidothioate has a molecular weight of 242.78 g/mol, XLogP of 3.42, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-2-propylphenyl)methyl carbamimidothioate is sourced from PubChem (CID 89358922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).