N-[1-(4-chlorophenyl)-2-methylpropyl]-1,1-dioxothian-4-amine

C15H22ClNO2S — CID 43687632

IUPACN-[1-(4-chlorophenyl)-2-methylpropyl]-1,1-dioxothian-4-amine
SMILESCC(C)C(NC1CCS(=O)(=O)CC1)c1ccc(Cl)cc1
InChIInChI=1S/C15H22ClNO2S/c1-11(2)15(12-3-5-13(16)6-4-12)17-14-7-9-20(18,19)10-8-14/h3-6,11,14-15,17H,7-10H2,1-2H3
InChIKeyBTTOYJIMICTRSW-UHFFFAOYSA-N
MW315.87 g/mol
LogP3.20
Rot. Bonds4

About N-[1-(4-chlorophenyl)-2-methylpropyl]-1,1-dioxothian-4-amine

N-[1-(4-chlorophenyl)-2-methylpropyl]-1,1-dioxothian-4-amine (PubChem CID 43687632) has the molecular formula C15H22ClNO2S and a molecular weight of 315.87 g/mol. Its IUPAC name is N-[1-(4-chlorophenyl)-2-methylpropyl]-1,1-dioxothian-4-amine.

Molecular Properties

Compound NameN-[1-(4-chlorophenyl)-2-methylpropyl]-1,1-dioxothian-4-amine
PubChem CID43687632
Molecular FormulaC15H22ClNO2S
Molecular Weight315.87 g/mol
Exact Mass315.11
IUPAC NameN-[1-(4-chlorophenyl)-2-methylpropyl]-1,1-dioxothian-4-amine
SMILESCC(C)C(NC1CCS(=O)(=O)CC1)c1ccc(Cl)cc1
InChIInChI=1S/C15H22ClNO2S/c1-11(2)15(12-3-5-13(16)6-4-12)17-14-7-9-20(18,19)10-8-14/h3-6,11,14-15,17H,7-10H2,1-2H3
InChIKeyBTTOYJIMICTRSW-UHFFFAOYSA-N
XLogP3.20
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.87
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[1-(4-chlorophenyl)-2-methylpropyl]-1,1-dioxothian-4-amine with MolForge

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

Launch Full Analysis

Related Compounds

N-[(1R)-1-(4-chlorophenyl)ethyl]-1,1-dioxothian-4-amine
CID 81352385
N-[1-(4-ethylphenyl)-2-methylpropyl]-1,1-dioxothian-4-amine
CID 43511667
N-[1-(4-chlorophenyl)-2-methylpropyl]-1-methylpiperidin-4-amine
CID 43234109
N-[(4-chlorophenyl)-cyclopropylmethyl]-1,1-dioxothian-4-amine
CID 43778641
2-[[(1R)-1-(4-chlorophenyl)-2-methylpropyl]amino]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 51929396
N-[1-(4-bromophenyl)-2-methylpropyl]cyclopropanamine
CID 83693837
[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate
CID 7133279
1-chloro-4-(1-cyclopentyl-2-methylpropyl)benzene
CID 171593388
N-[1-(3,4-dichlorophenyl)ethyl]-1,1-dioxothiolan-3-amine
CID 43082206
N-(2-methyl-1-pyridin-4-ylpropyl)cyclopentanamine
CID 115720159
N-[1-(4-chlorophenyl)ethyl]-1-methylpiperidin-4-amine
CID 43181057
1,1-dioxo-N-(1-pyridin-2-ylethyl)thian-4-amine
CID 43511597

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-chlorophenyl)-2-methylpropyl]-1,1-dioxothian-4-amine?
The IUPAC name of N-[1-(4-chlorophenyl)-2-methylpropyl]-1,1-dioxothian-4-amine (CID 43687632) is N-[1-(4-chlorophenyl)-2-methylpropyl]-1,1-dioxothian-4-amine.
What is the SMILES notation for N-[1-(4-chlorophenyl)-2-methylpropyl]-1,1-dioxothian-4-amine?
The canonical SMILES for N-[1-(4-chlorophenyl)-2-methylpropyl]-1,1-dioxothian-4-amine is CC(C)C(NC1CCS(=O)(=O)CC1)c1ccc(Cl)cc1.
What is the InChIKey of N-[1-(4-chlorophenyl)-2-methylpropyl]-1,1-dioxothian-4-amine?
The InChIKey is BTTOYJIMICTRSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClNO2S/c1-11(2)15(12-3-5-13(16)6-4-12)17-14-7-9-20(18,19)10-8-14/h3-6,11,14-15,17H,7-10H2,1-2H3.
What are the key properties of N-[1-(4-chlorophenyl)-2-methylpropyl]-1,1-dioxothian-4-amine?
N-[1-(4-chlorophenyl)-2-methylpropyl]-1,1-dioxothian-4-amine has a molecular weight of 315.87 g/mol, XLogP of 3.20, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-chlorophenyl)-2-methylpropyl]-1,1-dioxothian-4-amine is sourced from PubChem (CID 43687632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).