1-[(7-chloroquinolin-4-yl)amino]-3-(4-phenoxyphenyl)thiourea

C22H17ClN4OS — CID 2436117

IUPAC1-[(7-chloroquinolin-4-yl)amino]-3-(4-phenoxyphenyl)thiourea
SMILESS=C(NNc1ccnc2cc(Cl)ccc12)Nc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C22H17ClN4OS/c23-15-6-11-19-20(12-13-24-21(19)14-15)26-27-22(29)25-16-7-9-18(10-8-16)28-17-4-2-1-3-5-17/h1-14H,(H,24,26)(H2,25,27,29)
InChIKeyWEOLDQPAFSXXKU-UHFFFAOYSA-N
MW420.93 g/mol
LogP5.99
Rot. Bonds5

About 1-[(7-chloroquinolin-4-yl)amino]-3-(4-phenoxyphenyl)thiourea

1-[(7-chloroquinolin-4-yl)amino]-3-(4-phenoxyphenyl)thiourea (PubChem CID 2436117) has the molecular formula C22H17ClN4OS and a molecular weight of 420.93 g/mol. Its IUPAC name is 1-[(7-chloroquinolin-4-yl)amino]-3-(4-phenoxyphenyl)thiourea.

Molecular Properties

Compound Name1-[(7-chloroquinolin-4-yl)amino]-3-(4-phenoxyphenyl)thiourea
PubChem CID2436117
Molecular FormulaC22H17ClN4OS
Molecular Weight420.93 g/mol
Exact Mass420.08
IUPAC Name1-[(7-chloroquinolin-4-yl)amino]-3-(4-phenoxyphenyl)thiourea
SMILESS=C(NNc1ccnc2cc(Cl)ccc12)Nc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C22H17ClN4OS/c23-15-6-11-19-20(12-13-24-21(19)14-15)26-27-22(29)25-16-7-9-18(10-8-16)28-17-4-2-1-3-5-17/h1-14H,(H,24,26)(H2,25,27,29)
InChIKeyWEOLDQPAFSXXKU-UHFFFAOYSA-N
XLogP5.99
TPSA58.21 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.93
LogP ≤ 55.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-(4-phenoxyphenyl)thiourea?
The IUPAC name of 1-[(7-chloroquinolin-4-yl)amino]-3-(4-phenoxyphenyl)thiourea (CID 2436117) is 1-[(7-chloroquinolin-4-yl)amino]-3-(4-phenoxyphenyl)thiourea.
What is the SMILES notation for 1-[(7-chloroquinolin-4-yl)amino]-3-(4-phenoxyphenyl)thiourea?
The canonical SMILES for 1-[(7-chloroquinolin-4-yl)amino]-3-(4-phenoxyphenyl)thiourea is S=C(NNc1ccnc2cc(Cl)ccc12)Nc1ccc(Oc2ccccc2)cc1.
What is the InChIKey of 1-[(7-chloroquinolin-4-yl)amino]-3-(4-phenoxyphenyl)thiourea?
The InChIKey is WEOLDQPAFSXXKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClN4OS/c23-15-6-11-19-20(12-13-24-21(19)14-15)26-27-22(29)25-16-7-9-18(10-8-16)28-17-4-2-1-3-5-17/h1-14H,(H,24,26)(H2,25,27,29).
What are the key properties of 1-[(7-chloroquinolin-4-yl)amino]-3-(4-phenoxyphenyl)thiourea?
1-[(7-chloroquinolin-4-yl)amino]-3-(4-phenoxyphenyl)thiourea has a molecular weight of 420.93 g/mol, XLogP of 5.99, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(7-chloroquinolin-4-yl)amino]-3-(4-phenoxyphenyl)thiourea is sourced from PubChem (CID 2436117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).