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

C15H20ClNO2S — CID 43778641

IUPACN-[(4-chlorophenyl)-cyclopropylmethyl]-1,1-dioxothian-4-amine
SMILESO=S1(=O)CCC(NC(c2ccc(Cl)cc2)C2CC2)CC1
InChIInChI=1S/C15H20ClNO2S/c16-13-5-3-12(4-6-13)15(11-1-2-11)17-14-7-9-20(18,19)10-8-14/h3-6,11,14-15,17H,1-2,7-10H2
InChIKeySQLCADUYGFLIKO-UHFFFAOYSA-N
MW313.85 g/mol
LogP2.96
Rot. Bonds4

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

N-[(4-chlorophenyl)-cyclopropylmethyl]-1,1-dioxothian-4-amine (PubChem CID 43778641) has the molecular formula C15H20ClNO2S and a molecular weight of 313.85 g/mol. Its IUPAC name is N-[(4-chlorophenyl)-cyclopropylmethyl]-1,1-dioxothian-4-amine.

Molecular Properties

Compound NameN-[(4-chlorophenyl)-cyclopropylmethyl]-1,1-dioxothian-4-amine
PubChem CID43778641
Molecular FormulaC15H20ClNO2S
Molecular Weight313.85 g/mol
Exact Mass313.09
IUPAC NameN-[(4-chlorophenyl)-cyclopropylmethyl]-1,1-dioxothian-4-amine
SMILESO=S1(=O)CCC(NC(c2ccc(Cl)cc2)C2CC2)CC1
InChIInChI=1S/C15H20ClNO2S/c16-13-5-3-12(4-6-13)15(11-1-2-11)17-14-7-9-20(18,19)10-8-14/h3-6,11,14-15,17H,1-2,7-10H2
InChIKeySQLCADUYGFLIKO-UHFFFAOYSA-N
XLogP2.96
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.85
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[cyclopropyl-(4-methoxyphenyl)methyl]-1,1-dioxothian-4-amine
CID 43778640
N-[(1R)-1-(4-chlorophenyl)ethyl]-1,1-dioxothian-4-amine
CID 81352385
N-[(4-chlorophenyl)-cyclopropylmethyl]-1-cyclopropylpiperidin-4-amine
CID 43791325
N-[1-(4-chlorophenyl)-2-methylpropyl]-1,1-dioxothian-4-amine
CID 43687632
4-[[(4-chlorophenyl)-cyclopentylmethyl]amino]cyclohexane-1-carboxylic acid
CID 122031155
5-[[(4-chlorophenyl)-cyclopropylmethyl]amino]piperidin-2-one
CID 63662235
3-[[(4-chlorophenyl)-cyclopropylmethyl]amino]cyclohexan-1-ol
CID 43792315
N-[(4-chlorophenyl)-cyclopropylmethyl]-1-cyclohexylethanamine
CID 63477306
1-(4-chlorophenyl)-1-cyclopentyl-N-methylmethanamine
CID 43481459
N-(dicyclopropylmethyl)-1,1-dioxothian-4-amine
CID 43511625
N-[(4-chlorophenyl)-cyclopropylmethyl]-2-methylcyclohexan-1-amine
CID 43224358
1-(4-chlorophenyl)-1-cyclohexyl-N-methylmethanamine
CID 43481433

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)-cyclopropylmethyl]-1,1-dioxothian-4-amine?
The IUPAC name of N-[(4-chlorophenyl)-cyclopropylmethyl]-1,1-dioxothian-4-amine (CID 43778641) is N-[(4-chlorophenyl)-cyclopropylmethyl]-1,1-dioxothian-4-amine.
What is the SMILES notation for N-[(4-chlorophenyl)-cyclopropylmethyl]-1,1-dioxothian-4-amine?
The canonical SMILES for N-[(4-chlorophenyl)-cyclopropylmethyl]-1,1-dioxothian-4-amine is O=S1(=O)CCC(NC(c2ccc(Cl)cc2)C2CC2)CC1.
What is the InChIKey of N-[(4-chlorophenyl)-cyclopropylmethyl]-1,1-dioxothian-4-amine?
The InChIKey is SQLCADUYGFLIKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClNO2S/c16-13-5-3-12(4-6-13)15(11-1-2-11)17-14-7-9-20(18,19)10-8-14/h3-6,11,14-15,17H,1-2,7-10H2.
What are the key properties of N-[(4-chlorophenyl)-cyclopropylmethyl]-1,1-dioxothian-4-amine?
N-[(4-chlorophenyl)-cyclopropylmethyl]-1,1-dioxothian-4-amine has a molecular weight of 313.85 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)-cyclopropylmethyl]-1,1-dioxothian-4-amine is sourced from PubChem (CID 43778641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).