(4-chlorophenyl)methyl N,N-diethylcarbamodithioate

C12H16ClNS2 — CID 13071240

IUPAC(4-chlorophenyl)methyl N,N-diethylcarbamodithioate
SMILESCCN(CC)C(=S)SCc1ccc(Cl)cc1
InChIInChI=1S/C12H16ClNS2/c1-3-14(4-2)12(15)16-9-10-5-7-11(13)8-6-10/h5-8H,3-4,9H2,1-2H3
InChIKeyPWVOYQPXIVROBX-UHFFFAOYSA-N
MW273.85 g/mol
LogP4.20
Rot. Bonds4

About (4-chlorophenyl)methyl N,N-diethylcarbamodithioate

(4-chlorophenyl)methyl N,N-diethylcarbamodithioate (PubChem CID 13071240) has the molecular formula C12H16ClNS2 and a molecular weight of 273.85 g/mol. Its IUPAC name is (4-chlorophenyl)methyl N,N-diethylcarbamodithioate.

Molecular Properties

Compound Name(4-chlorophenyl)methyl N,N-diethylcarbamodithioate
PubChem CID13071240
Molecular FormulaC12H16ClNS2
Molecular Weight273.85 g/mol
Exact Mass273.04
IUPAC Name(4-chlorophenyl)methyl N,N-diethylcarbamodithioate
SMILESCCN(CC)C(=S)SCc1ccc(Cl)cc1
InChIInChI=1S/C12H16ClNS2/c1-3-14(4-2)12(15)16-9-10-5-7-11(13)8-6-10/h5-8H,3-4,9H2,1-2H3
InChIKeyPWVOYQPXIVROBX-UHFFFAOYSA-N
XLogP4.20
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.85
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)methyl N,N-diethylcarbamodithioate?
The IUPAC name of (4-chlorophenyl)methyl N,N-diethylcarbamodithioate (CID 13071240) is (4-chlorophenyl)methyl N,N-diethylcarbamodithioate.
What is the SMILES notation for (4-chlorophenyl)methyl N,N-diethylcarbamodithioate?
The canonical SMILES for (4-chlorophenyl)methyl N,N-diethylcarbamodithioate is CCN(CC)C(=S)SCc1ccc(Cl)cc1.
What is the InChIKey of (4-chlorophenyl)methyl N,N-diethylcarbamodithioate?
The InChIKey is PWVOYQPXIVROBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNS2/c1-3-14(4-2)12(15)16-9-10-5-7-11(13)8-6-10/h5-8H,3-4,9H2,1-2H3.
What are the key properties of (4-chlorophenyl)methyl N,N-diethylcarbamodithioate?
(4-chlorophenyl)methyl N,N-diethylcarbamodithioate has a molecular weight of 273.85 g/mol, XLogP of 4.20, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)methyl N,N-diethylcarbamodithioate is sourced from PubChem (CID 13071240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).