S-(4-chlorobutyl) N,N-di(propan-2-yl)carbamothioate

C11H22ClNOS — CID 88699435

IUPACS-(4-chlorobutyl) N,N-di(propan-2-yl)carbamothioate
SMILESCC(C)N(C(=O)SCCCCCl)C(C)C
InChIInChI=1S/C11H22ClNOS/c1-9(2)13(10(3)4)11(14)15-8-6-5-7-12/h9-10H,5-8H2,1-4H3
InChIKeyJJLQKTRZLGAXMQ-UHFFFAOYSA-N
MW251.82 g/mol
LogP3.98
Rot. Bonds6

About S-(4-chlorobutyl) N,N-di(propan-2-yl)carbamothioate

S-(4-chlorobutyl) N,N-di(propan-2-yl)carbamothioate (PubChem CID 88699435) has the molecular formula C11H22ClNOS and a molecular weight of 251.82 g/mol. Its IUPAC name is S-(4-chlorobutyl) N,N-di(propan-2-yl)carbamothioate.

Molecular Properties

Compound NameS-(4-chlorobutyl) N,N-di(propan-2-yl)carbamothioate
PubChem CID88699435
Molecular FormulaC11H22ClNOS
Molecular Weight251.82 g/mol
Exact Mass251.11
IUPAC NameS-(4-chlorobutyl) N,N-di(propan-2-yl)carbamothioate
SMILESCC(C)N(C(=O)SCCCCCl)C(C)C
InChIInChI=1S/C11H22ClNOS/c1-9(2)13(10(3)4)11(14)15-8-6-5-7-12/h9-10H,5-8H2,1-4H3
InChIKeyJJLQKTRZLGAXMQ-UHFFFAOYSA-N
XLogP3.98
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.82
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze S-(4-chlorobutyl) N,N-di(propan-2-yl)carbamothioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of S-(4-chlorobutyl) N,N-di(propan-2-yl)carbamothioate?
The IUPAC name of S-(4-chlorobutyl) N,N-di(propan-2-yl)carbamothioate (CID 88699435) is S-(4-chlorobutyl) N,N-di(propan-2-yl)carbamothioate.
What is the SMILES notation for S-(4-chlorobutyl) N,N-di(propan-2-yl)carbamothioate?
The canonical SMILES for S-(4-chlorobutyl) N,N-di(propan-2-yl)carbamothioate is CC(C)N(C(=O)SCCCCCl)C(C)C.
What is the InChIKey of S-(4-chlorobutyl) N,N-di(propan-2-yl)carbamothioate?
The InChIKey is JJLQKTRZLGAXMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22ClNOS/c1-9(2)13(10(3)4)11(14)15-8-6-5-7-12/h9-10H,5-8H2,1-4H3.
What are the key properties of S-(4-chlorobutyl) N,N-di(propan-2-yl)carbamothioate?
S-(4-chlorobutyl) N,N-di(propan-2-yl)carbamothioate has a molecular weight of 251.82 g/mol, XLogP of 3.98, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-(4-chlorobutyl) N,N-di(propan-2-yl)carbamothioate is sourced from PubChem (CID 88699435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).