1-(5-chloroquinolin-8-yl)-3-(1-methoxypropan-2-yl)thiourea

C14H16ClN3OS — CID 115577737

IUPAC1-(5-chloroquinolin-8-yl)-3-(1-methoxypropan-2-yl)thiourea
SMILESCOCC(C)NC(=S)Nc1ccc(Cl)c2cccnc12
InChIInChI=1S/C14H16ClN3OS/c1-9(8-19-2)17-14(20)18-12-6-5-11(15)10-4-3-7-16-13(10)12/h3-7,9H,8H2,1-2H3,(H2,17,18,20)
InChIKeyYPKVIYDWEDENIZ-UHFFFAOYSA-N
MW309.82 g/mol
LogP3.21
Rot. Bonds4

About 1-(5-chloroquinolin-8-yl)-3-(1-methoxypropan-2-yl)thiourea

1-(5-chloroquinolin-8-yl)-3-(1-methoxypropan-2-yl)thiourea (PubChem CID 115577737) has the molecular formula C14H16ClN3OS and a molecular weight of 309.82 g/mol. Its IUPAC name is 1-(5-chloroquinolin-8-yl)-3-(1-methoxypropan-2-yl)thiourea.

Molecular Properties

Compound Name1-(5-chloroquinolin-8-yl)-3-(1-methoxypropan-2-yl)thiourea
PubChem CID115577737
Molecular FormulaC14H16ClN3OS
Molecular Weight309.82 g/mol
Exact Mass309.07
IUPAC Name1-(5-chloroquinolin-8-yl)-3-(1-methoxypropan-2-yl)thiourea
SMILESCOCC(C)NC(=S)Nc1ccc(Cl)c2cccnc12
InChIInChI=1S/C14H16ClN3OS/c1-9(8-19-2)17-14(20)18-12-6-5-11(15)10-4-3-7-16-13(10)12/h3-7,9H,8H2,1-2H3,(H2,17,18,20)
InChIKeyYPKVIYDWEDENIZ-UHFFFAOYSA-N
XLogP3.21
TPSA46.18 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.82
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(5-chloroquinolin-8-yl)-3-propan-2-ylthiourea
CID 115577732
2-(5-chloroquinolin-8-yl)oxy-N-(1-methoxypropan-2-yl)acetamide
CID 51172403
N-butan-2-yl-2-[(5-chloroquinolin-8-yl)amino]acetamide
CID 116783982
2-amino-N-(5-chloroquinolin-8-yl)-3-methylpentanamide
CID 60928670
5-chloro-N-(2,2-dimethoxyethyl)quinolin-8-amine
CID 63696724
1-(1-methoxypropan-2-yl)-3-(4-methyl-3-pyridinyl)thiourea
CID 115612152
1-(1,7-phenanthrolin-6-yl)-3-propan-2-ylthiourea
CID 3983344
1-(1-methoxypropan-2-yl)-3-(pyridin-2-ylmethyl)thiourea
CID 115570381
1-(5-chloro-2,1,3-benzothiadiazol-4-yl)-3-(1-methoxypropan-2-yl)thiourea
CID 116509048
3-chloro-N-(5-chloroquinolin-8-yl)-2,2-dimethylpropanamide
CID 63680758
1-[(2-chlorophenyl)methyl]-3-(1-methoxypropan-2-yl)thiourea
CID 115570468
2-[(5-chloroquinolin-8-yl)amino]propanoic acid
CID 66172326

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloroquinolin-8-yl)-3-(1-methoxypropan-2-yl)thiourea?
The IUPAC name of 1-(5-chloroquinolin-8-yl)-3-(1-methoxypropan-2-yl)thiourea (CID 115577737) is 1-(5-chloroquinolin-8-yl)-3-(1-methoxypropan-2-yl)thiourea.
What is the SMILES notation for 1-(5-chloroquinolin-8-yl)-3-(1-methoxypropan-2-yl)thiourea?
The canonical SMILES for 1-(5-chloroquinolin-8-yl)-3-(1-methoxypropan-2-yl)thiourea is COCC(C)NC(=S)Nc1ccc(Cl)c2cccnc12.
What is the InChIKey of 1-(5-chloroquinolin-8-yl)-3-(1-methoxypropan-2-yl)thiourea?
The InChIKey is YPKVIYDWEDENIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN3OS/c1-9(8-19-2)17-14(20)18-12-6-5-11(15)10-4-3-7-16-13(10)12/h3-7,9H,8H2,1-2H3,(H2,17,18,20).
What are the key properties of 1-(5-chloroquinolin-8-yl)-3-(1-methoxypropan-2-yl)thiourea?
1-(5-chloroquinolin-8-yl)-3-(1-methoxypropan-2-yl)thiourea has a molecular weight of 309.82 g/mol, XLogP of 3.21, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloroquinolin-8-yl)-3-(1-methoxypropan-2-yl)thiourea is sourced from PubChem (CID 115577737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).