N-(3-aminopropyl)-N-(7-chloroquinolin-4-yl)-2-cyclohexylbenzenecarbothioamide

C25H28ClN3S — CID 87205562

IUPACN-(3-aminopropyl)-N-(7-chloroquinolin-4-yl)-2-cyclohexylbenzenecarbothioamide
SMILESNCCCN(C(=S)c1ccccc1C1CCCCC1)c1ccnc2cc(Cl)ccc12
InChIInChI=1S/C25H28ClN3S/c26-19-11-12-22-23(17-19)28-15-13-24(22)29(16-6-14-27)25(30)21-10-5-4-9-20(21)18-7-2-1-3-8-18/h4-5,9-13,15,17-18H,1-3,6-8,14,16,27H2
InChIKeyDQKOKNVECXBEGM-UHFFFAOYSA-N
MW438.04 g/mol
LogP6.47
Rot. Bonds6

About N-(3-aminopropyl)-N-(7-chloroquinolin-4-yl)-2-cyclohexylbenzenecarbothioamide

N-(3-aminopropyl)-N-(7-chloroquinolin-4-yl)-2-cyclohexylbenzenecarbothioamide (PubChem CID 87205562) has the molecular formula C25H28ClN3S and a molecular weight of 438.04 g/mol. Its IUPAC name is N-(3-aminopropyl)-N-(7-chloroquinolin-4-yl)-2-cyclohexylbenzenecarbothioamide.

Molecular Properties

Compound NameN-(3-aminopropyl)-N-(7-chloroquinolin-4-yl)-2-cyclohexylbenzenecarbothioamide
PubChem CID87205562
Molecular FormulaC25H28ClN3S
Molecular Weight438.04 g/mol
Exact Mass437.17
IUPAC NameN-(3-aminopropyl)-N-(7-chloroquinolin-4-yl)-2-cyclohexylbenzenecarbothioamide
SMILESNCCCN(C(=S)c1ccccc1C1CCCCC1)c1ccnc2cc(Cl)ccc12
InChIInChI=1S/C25H28ClN3S/c26-19-11-12-22-23(17-19)28-15-13-24(22)29(16-6-14-27)25(30)21-10-5-4-9-20(21)18-7-2-1-3-8-18/h4-5,9-13,15,17-18H,1-3,6-8,14,16,27H2
InChIKeyDQKOKNVECXBEGM-UHFFFAOYSA-N
XLogP6.47
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.04
LogP ≤ 56.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3-aminopropyl)-N-(7-chloroquinolin-4-yl)-2-cyclohexylbenzenecarbothioamide?
The IUPAC name of N-(3-aminopropyl)-N-(7-chloroquinolin-4-yl)-2-cyclohexylbenzenecarbothioamide (CID 87205562) is N-(3-aminopropyl)-N-(7-chloroquinolin-4-yl)-2-cyclohexylbenzenecarbothioamide.
What is the SMILES notation for N-(3-aminopropyl)-N-(7-chloroquinolin-4-yl)-2-cyclohexylbenzenecarbothioamide?
The canonical SMILES for N-(3-aminopropyl)-N-(7-chloroquinolin-4-yl)-2-cyclohexylbenzenecarbothioamide is NCCCN(C(=S)c1ccccc1C1CCCCC1)c1ccnc2cc(Cl)ccc12.
What is the InChIKey of N-(3-aminopropyl)-N-(7-chloroquinolin-4-yl)-2-cyclohexylbenzenecarbothioamide?
The InChIKey is DQKOKNVECXBEGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClN3S/c26-19-11-12-22-23(17-19)28-15-13-24(22)29(16-6-14-27)25(30)21-10-5-4-9-20(21)18-7-2-1-3-8-18/h4-5,9-13,15,17-18H,1-3,6-8,14,16,27H2.
What are the key properties of N-(3-aminopropyl)-N-(7-chloroquinolin-4-yl)-2-cyclohexylbenzenecarbothioamide?
N-(3-aminopropyl)-N-(7-chloroquinolin-4-yl)-2-cyclohexylbenzenecarbothioamide has a molecular weight of 438.04 g/mol, XLogP of 6.47, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminopropyl)-N-(7-chloroquinolin-4-yl)-2-cyclohexylbenzenecarbothioamide is sourced from PubChem (CID 87205562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).