1-(5-chloroquinolin-8-yl)-3-propan-2-ylthiourea

C13H14ClN3S — CID 115577732

IUPAC1-(5-chloroquinolin-8-yl)-3-propan-2-ylthiourea
SMILESCC(C)NC(=S)Nc1ccc(Cl)c2cccnc12
InChIInChI=1S/C13H14ClN3S/c1-8(2)16-13(18)17-11-6-5-10(14)9-4-3-7-15-12(9)11/h3-8H,1-2H3,(H2,16,17,18)
InChIKeyXKJNEJXAGYJNJU-UHFFFAOYSA-N
MW279.80 g/mol
LogP3.58
Rot. Bonds2

About 1-(5-chloroquinolin-8-yl)-3-propan-2-ylthiourea

1-(5-chloroquinolin-8-yl)-3-propan-2-ylthiourea (PubChem CID 115577732) has the molecular formula C13H14ClN3S and a molecular weight of 279.80 g/mol. Its IUPAC name is 1-(5-chloroquinolin-8-yl)-3-propan-2-ylthiourea.

Molecular Properties

Compound Name1-(5-chloroquinolin-8-yl)-3-propan-2-ylthiourea
PubChem CID115577732
Molecular FormulaC13H14ClN3S
Molecular Weight279.80 g/mol
Exact Mass279.06
IUPAC Name1-(5-chloroquinolin-8-yl)-3-propan-2-ylthiourea
SMILESCC(C)NC(=S)Nc1ccc(Cl)c2cccnc12
InChIInChI=1S/C13H14ClN3S/c1-8(2)16-13(18)17-11-6-5-10(14)9-4-3-7-15-12(9)11/h3-8H,1-2H3,(H2,16,17,18)
InChIKeyXKJNEJXAGYJNJU-UHFFFAOYSA-N
XLogP3.58
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.80
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(5-chloroquinolin-8-yl)-3-(1-methoxypropan-2-yl)thiourea
CID 115577737
1-(1,7-phenanthrolin-6-yl)-3-propan-2-ylthiourea
CID 3983344
2-[(5-chloroquinolin-8-yl)amino]-N-propan-2-ylpropanamide
CID 116783987
2-[(5-chloroquinolin-8-yl)amino]propanoic acid
CID 66172326
3-amino-N-(5-chloroquinolin-8-yl)-2,2,3-trimethylbutanamide
CID 65269986
N-butan-2-yl-2-[(5-chloroquinolin-8-yl)amino]acetamide
CID 116783982
2-amino-N-(5-chloroquinolin-8-yl)-3-methylpentanamide
CID 60928670
(3Z)-3-amino-N-(5-chloroquinolin-8-yl)-3-hydroxyimino-2-methylpropanamide
CID 116785317
5-chloro-N-(1-thiophen-2-ylethyl)quinolin-8-amine
CID 54862255
3-chloro-N-(5-chloroquinolin-8-yl)-2,2-dimethylpropanamide
CID 63680758
1-(5-chloroquinolin-8-yl)-3-cyclopentylurea
CID 47201915
N-(5-chloroquinolin-8-yl)piperidine-1-carboxamide
CID 116783798

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloroquinolin-8-yl)-3-propan-2-ylthiourea?
The IUPAC name of 1-(5-chloroquinolin-8-yl)-3-propan-2-ylthiourea (CID 115577732) is 1-(5-chloroquinolin-8-yl)-3-propan-2-ylthiourea.
What is the SMILES notation for 1-(5-chloroquinolin-8-yl)-3-propan-2-ylthiourea?
The canonical SMILES for 1-(5-chloroquinolin-8-yl)-3-propan-2-ylthiourea is CC(C)NC(=S)Nc1ccc(Cl)c2cccnc12.
What is the InChIKey of 1-(5-chloroquinolin-8-yl)-3-propan-2-ylthiourea?
The InChIKey is XKJNEJXAGYJNJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3S/c1-8(2)16-13(18)17-11-6-5-10(14)9-4-3-7-15-12(9)11/h3-8H,1-2H3,(H2,16,17,18).
What are the key properties of 1-(5-chloroquinolin-8-yl)-3-propan-2-ylthiourea?
1-(5-chloroquinolin-8-yl)-3-propan-2-ylthiourea has a molecular weight of 279.80 g/mol, XLogP of 3.58, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloroquinolin-8-yl)-3-propan-2-ylthiourea is sourced from PubChem (CID 115577732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).