N-[(4-chlorophenyl)-cyclopropylmethyl]-2-ethylsulfanylaniline

C18H20ClNS — CID 63453265

IUPACN-[(4-chlorophenyl)-cyclopropylmethyl]-2-ethylsulfanylaniline
SMILESCCSc1ccccc1NC(c1ccc(Cl)cc1)C1CC1
InChIInChI=1S/C18H20ClNS/c1-2-21-17-6-4-3-5-16(17)20-18(13-7-8-13)14-9-11-15(19)12-10-14/h3-6,9-13,18,20H,2,7-8H2,1H3
InChIKeyRKDGRUYEJJJIEV-UHFFFAOYSA-N
MW317.89 g/mol
LogP6.02
Rot. Bonds6

About N-[(4-chlorophenyl)-cyclopropylmethyl]-2-ethylsulfanylaniline

N-[(4-chlorophenyl)-cyclopropylmethyl]-2-ethylsulfanylaniline (PubChem CID 63453265) has the molecular formula C18H20ClNS and a molecular weight of 317.89 g/mol. Its IUPAC name is N-[(4-chlorophenyl)-cyclopropylmethyl]-2-ethylsulfanylaniline.

Molecular Properties

Compound NameN-[(4-chlorophenyl)-cyclopropylmethyl]-2-ethylsulfanylaniline
PubChem CID63453265
Molecular FormulaC18H20ClNS
Molecular Weight317.89 g/mol
Exact Mass317.10
IUPAC NameN-[(4-chlorophenyl)-cyclopropylmethyl]-2-ethylsulfanylaniline
SMILESCCSc1ccccc1NC(c1ccc(Cl)cc1)C1CC1
InChIInChI=1S/C18H20ClNS/c1-2-21-17-6-4-3-5-16(17)20-18(13-7-8-13)14-9-11-15(19)12-10-14/h3-6,9-13,18,20H,2,7-8H2,1H3
InChIKeyRKDGRUYEJJJIEV-UHFFFAOYSA-N
XLogP6.02
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.89
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)-cyclopropylmethyl]-2-ethylsulfanylaniline?
The IUPAC name of N-[(4-chlorophenyl)-cyclopropylmethyl]-2-ethylsulfanylaniline (CID 63453265) is N-[(4-chlorophenyl)-cyclopropylmethyl]-2-ethylsulfanylaniline.
What is the SMILES notation for N-[(4-chlorophenyl)-cyclopropylmethyl]-2-ethylsulfanylaniline?
The canonical SMILES for N-[(4-chlorophenyl)-cyclopropylmethyl]-2-ethylsulfanylaniline is CCSc1ccccc1NC(c1ccc(Cl)cc1)C1CC1.
What is the InChIKey of N-[(4-chlorophenyl)-cyclopropylmethyl]-2-ethylsulfanylaniline?
The InChIKey is RKDGRUYEJJJIEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClNS/c1-2-21-17-6-4-3-5-16(17)20-18(13-7-8-13)14-9-11-15(19)12-10-14/h3-6,9-13,18,20H,2,7-8H2,1H3.
What are the key properties of N-[(4-chlorophenyl)-cyclopropylmethyl]-2-ethylsulfanylaniline?
N-[(4-chlorophenyl)-cyclopropylmethyl]-2-ethylsulfanylaniline has a molecular weight of 317.89 g/mol, XLogP of 6.02, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)-cyclopropylmethyl]-2-ethylsulfanylaniline is sourced from PubChem (CID 63453265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).