1-[(7-chloroquinolin-4-yl)amino]-3-(2,4-dichlorophenyl)thiourea

C16H11Cl3N4S — CID 2305102

IUPAC1-[(7-chloroquinolin-4-yl)amino]-3-(2,4-dichlorophenyl)thiourea
SMILESS=C(NNc1ccnc2cc(Cl)ccc12)Nc1ccc(Cl)cc1Cl
InChIInChI=1S/C16H11Cl3N4S/c17-9-2-4-14(12(19)7-9)21-16(24)23-22-13-5-6-20-15-8-10(18)1-3-11(13)15/h1-8H,(H,20,22)(H2,21,23,24)
InChIKeyGIFWBZAODHSSMV-UHFFFAOYSA-N
MW397.72 g/mol
LogP5.51
Rot. Bonds3

About 1-[(7-chloroquinolin-4-yl)amino]-3-(2,4-dichlorophenyl)thiourea

1-[(7-chloroquinolin-4-yl)amino]-3-(2,4-dichlorophenyl)thiourea (PubChem CID 2305102) has the molecular formula C16H11Cl3N4S and a molecular weight of 397.72 g/mol. Its IUPAC name is 1-[(7-chloroquinolin-4-yl)amino]-3-(2,4-dichlorophenyl)thiourea.

Molecular Properties

Compound Name1-[(7-chloroquinolin-4-yl)amino]-3-(2,4-dichlorophenyl)thiourea
PubChem CID2305102
Molecular FormulaC16H11Cl3N4S
Molecular Weight397.72 g/mol
Exact Mass395.98
IUPAC Name1-[(7-chloroquinolin-4-yl)amino]-3-(2,4-dichlorophenyl)thiourea
SMILESS=C(NNc1ccnc2cc(Cl)ccc12)Nc1ccc(Cl)cc1Cl
InChIInChI=1S/C16H11Cl3N4S/c17-9-2-4-14(12(19)7-9)21-16(24)23-22-13-5-6-20-15-8-10(18)1-3-11(13)15/h1-8H,(H,20,22)(H2,21,23,24)
InChIKeyGIFWBZAODHSSMV-UHFFFAOYSA-N
XLogP5.51
TPSA48.98 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.72
LogP ≤ 55.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(7-chloroquinolin-4-yl)amino]-3-(2,4-dichlorophenyl)thiourea?
The IUPAC name of 1-[(7-chloroquinolin-4-yl)amino]-3-(2,4-dichlorophenyl)thiourea (CID 2305102) is 1-[(7-chloroquinolin-4-yl)amino]-3-(2,4-dichlorophenyl)thiourea.
What is the SMILES notation for 1-[(7-chloroquinolin-4-yl)amino]-3-(2,4-dichlorophenyl)thiourea?
The canonical SMILES for 1-[(7-chloroquinolin-4-yl)amino]-3-(2,4-dichlorophenyl)thiourea is S=C(NNc1ccnc2cc(Cl)ccc12)Nc1ccc(Cl)cc1Cl.
What is the InChIKey of 1-[(7-chloroquinolin-4-yl)amino]-3-(2,4-dichlorophenyl)thiourea?
The InChIKey is GIFWBZAODHSSMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11Cl3N4S/c17-9-2-4-14(12(19)7-9)21-16(24)23-22-13-5-6-20-15-8-10(18)1-3-11(13)15/h1-8H,(H,20,22)(H2,21,23,24).
What are the key properties of 1-[(7-chloroquinolin-4-yl)amino]-3-(2,4-dichlorophenyl)thiourea?
1-[(7-chloroquinolin-4-yl)amino]-3-(2,4-dichlorophenyl)thiourea has a molecular weight of 397.72 g/mol, XLogP of 5.51, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(7-chloroquinolin-4-yl)amino]-3-(2,4-dichlorophenyl)thiourea is sourced from PubChem (CID 2305102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).