(4-chlorophenyl) N-(3-methoxypropyl)carbamodithioate

C11H14ClNOS2 — CID 2726160

IUPAC(4-chlorophenyl) N-(3-methoxypropyl)carbamodithioate
SMILESCOCCCNC(=S)Sc1ccc(Cl)cc1
InChIInChI=1S/C11H14ClNOS2/c1-14-8-2-7-13-11(15)16-10-5-3-9(12)4-6-10/h3-6H,2,7-8H2,1H3,(H,13,15)
InChIKeyZMQHFKSOAVKDBF-UHFFFAOYSA-N
MW275.83 g/mol
LogP3.34
Rot. Bonds5

About (4-chlorophenyl) N-(3-methoxypropyl)carbamodithioate

(4-chlorophenyl) N-(3-methoxypropyl)carbamodithioate (PubChem CID 2726160) has the molecular formula C11H14ClNOS2 and a molecular weight of 275.83 g/mol. Its IUPAC name is (4-chlorophenyl) N-(3-methoxypropyl)carbamodithioate.

Molecular Properties

Compound Name(4-chlorophenyl) N-(3-methoxypropyl)carbamodithioate
PubChem CID2726160
Molecular FormulaC11H14ClNOS2
Molecular Weight275.83 g/mol
Exact Mass275.02
IUPAC Name(4-chlorophenyl) N-(3-methoxypropyl)carbamodithioate
SMILESCOCCCNC(=S)Sc1ccc(Cl)cc1
InChIInChI=1S/C11H14ClNOS2/c1-14-8-2-7-13-11(15)16-10-5-3-9(12)4-6-10/h3-6H,2,7-8H2,1H3,(H,13,15)
InChIKeyZMQHFKSOAVKDBF-UHFFFAOYSA-N
XLogP3.34
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.83
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl) N-(3-methoxypropyl)carbamodithioate?
The IUPAC name of (4-chlorophenyl) N-(3-methoxypropyl)carbamodithioate (CID 2726160) is (4-chlorophenyl) N-(3-methoxypropyl)carbamodithioate.
What is the SMILES notation for (4-chlorophenyl) N-(3-methoxypropyl)carbamodithioate?
The canonical SMILES for (4-chlorophenyl) N-(3-methoxypropyl)carbamodithioate is COCCCNC(=S)Sc1ccc(Cl)cc1.
What is the InChIKey of (4-chlorophenyl) N-(3-methoxypropyl)carbamodithioate?
The InChIKey is ZMQHFKSOAVKDBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClNOS2/c1-14-8-2-7-13-11(15)16-10-5-3-9(12)4-6-10/h3-6H,2,7-8H2,1H3,(H,13,15).
What are the key properties of (4-chlorophenyl) N-(3-methoxypropyl)carbamodithioate?
(4-chlorophenyl) N-(3-methoxypropyl)carbamodithioate has a molecular weight of 275.83 g/mol, XLogP of 3.34, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl) N-(3-methoxypropyl)carbamodithioate is sourced from PubChem (CID 2726160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).