S-[(2-chlorophenyl)methyl] N,N-dipropylcarbamothioate

C14H20ClNOS — CID 12893307

IUPACS-[(2-chlorophenyl)methyl] N,N-dipropylcarbamothioate
SMILESCCCN(CCC)C(=O)SCc1ccccc1Cl
InChIInChI=1S/C14H20ClNOS/c1-3-9-16(10-4-2)14(17)18-11-12-7-5-6-8-13(12)15/h5-8H,3-4,9-11H2,1-2H3
InChIKeyPRWWJNGPWKYCJT-UHFFFAOYSA-N
MW285.84 g/mol
LogP4.82
Rot. Bonds6

About S-[(2-chlorophenyl)methyl] N,N-dipropylcarbamothioate

S-[(2-chlorophenyl)methyl] N,N-dipropylcarbamothioate (PubChem CID 12893307) has the molecular formula C14H20ClNOS and a molecular weight of 285.84 g/mol. Its IUPAC name is S-[(2-chlorophenyl)methyl] N,N-dipropylcarbamothioate.

Molecular Properties

Compound NameS-[(2-chlorophenyl)methyl] N,N-dipropylcarbamothioate
PubChem CID12893307
Molecular FormulaC14H20ClNOS
Molecular Weight285.84 g/mol
Exact Mass285.10
IUPAC NameS-[(2-chlorophenyl)methyl] N,N-dipropylcarbamothioate
SMILESCCCN(CCC)C(=O)SCc1ccccc1Cl
InChIInChI=1S/C14H20ClNOS/c1-3-9-16(10-4-2)14(17)18-11-12-7-5-6-8-13(12)15/h5-8H,3-4,9-11H2,1-2H3
InChIKeyPRWWJNGPWKYCJT-UHFFFAOYSA-N
XLogP4.82
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.84
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-[(2-chlorophenyl)methyl] N,N-dipropylcarbamothioate?
The IUPAC name of S-[(2-chlorophenyl)methyl] N,N-dipropylcarbamothioate (CID 12893307) is S-[(2-chlorophenyl)methyl] N,N-dipropylcarbamothioate.
What is the SMILES notation for S-[(2-chlorophenyl)methyl] N,N-dipropylcarbamothioate?
The canonical SMILES for S-[(2-chlorophenyl)methyl] N,N-dipropylcarbamothioate is CCCN(CCC)C(=O)SCc1ccccc1Cl.
What is the InChIKey of S-[(2-chlorophenyl)methyl] N,N-dipropylcarbamothioate?
The InChIKey is PRWWJNGPWKYCJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClNOS/c1-3-9-16(10-4-2)14(17)18-11-12-7-5-6-8-13(12)15/h5-8H,3-4,9-11H2,1-2H3.
What are the key properties of S-[(2-chlorophenyl)methyl] N,N-dipropylcarbamothioate?
S-[(2-chlorophenyl)methyl] N,N-dipropylcarbamothioate has a molecular weight of 285.84 g/mol, XLogP of 4.82, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(2-chlorophenyl)methyl] N,N-dipropylcarbamothioate is sourced from PubChem (CID 12893307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).