1-[(7-chloro-4-phenylquinazolin-2-yl)amino]-3-phenylthiourea

C21H16ClN5S — CID 100750673

IUPAC1-[(7-chloro-4-phenylquinazolin-2-yl)amino]-3-phenylthiourea
SMILESS=C(NNc1nc(-c2ccccc2)c2ccc(Cl)cc2n1)Nc1ccccc1
InChIInChI=1S/C21H16ClN5S/c22-15-11-12-17-18(13-15)24-20(25-19(17)14-7-3-1-4-8-14)26-27-21(28)23-16-9-5-2-6-10-16/h1-13H,(H2,23,27,28)(H,24,25,26)
InChIKeyVHPIYMNCIRCWKO-UHFFFAOYSA-N
MW405.91 g/mol
LogP5.26
Rot. Bonds4

About 1-[(7-chloro-4-phenylquinazolin-2-yl)amino]-3-phenylthiourea

1-[(7-chloro-4-phenylquinazolin-2-yl)amino]-3-phenylthiourea (PubChem CID 100750673) has the molecular formula C21H16ClN5S and a molecular weight of 405.91 g/mol. Its IUPAC name is 1-[(7-chloro-4-phenylquinazolin-2-yl)amino]-3-phenylthiourea.

Molecular Properties

Compound Name1-[(7-chloro-4-phenylquinazolin-2-yl)amino]-3-phenylthiourea
PubChem CID100750673
Molecular FormulaC21H16ClN5S
Molecular Weight405.91 g/mol
Exact Mass405.08
IUPAC Name1-[(7-chloro-4-phenylquinazolin-2-yl)amino]-3-phenylthiourea
SMILESS=C(NNc1nc(-c2ccccc2)c2ccc(Cl)cc2n1)Nc1ccccc1
InChIInChI=1S/C21H16ClN5S/c22-15-11-12-17-18(13-15)24-20(25-19(17)14-7-3-1-4-8-14)26-27-21(28)23-16-9-5-2-6-10-16/h1-13H,(H2,23,27,28)(H,24,25,26)
InChIKeyVHPIYMNCIRCWKO-UHFFFAOYSA-N
XLogP5.26
TPSA61.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.91
LogP ≤ 55.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_urea_G(5)', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[(7-methyl-4-phenylquinazolin-2-yl)amino]-3-phenylthiourea
CID 91927994
(7-chloro-4-phenylquinazolin-2-yl)hydrazine
CID 71668544
1-[(7-methyl-4-phenylquinazolin-2-yl)amino]-3-(2-phenylethyl)thiourea
CID 99803071
1-(3-chloroanilino)-3-phenylthiourea
CID 57269014
1-[(7-chloroquinolin-4-yl)amino]-3-(4-phenoxyphenyl)thiourea
CID 2436117
1-[[3-(4-methylphenyl)quinoxalin-2-yl]amino]-3-phenylthiourea
CID 2331057
1-anilino-3-(2,5-dichlorophenyl)thiourea
CID 2731378
7-chloro-4-phenyl-N-[(E)-quinolin-4-ylmethylideneamino]quinazolin-2-amine
CID 119040914
1-(4-chlorophenyl)-3-[(2-phenylquinoline-4-carbonyl)amino]thiourea
CID 3005269
1-carbamothioyl-3-[3-(carbamothioylcarbamothioylamino)-6-phenylphenanthridin-8-yl]thiourea
CID 24840997
6-chloro-N-(4,6-dimethylpyrimidin-2-yl)-4-phenylquinazolin-2-amine
CID 90254100
1-[(4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-yl)amino]-3-phenylthiourea
CID 124555504

Frequently Asked Questions

What is the IUPAC name of 1-[(7-chloro-4-phenylquinazolin-2-yl)amino]-3-phenylthiourea?
The IUPAC name of 1-[(7-chloro-4-phenylquinazolin-2-yl)amino]-3-phenylthiourea (CID 100750673) is 1-[(7-chloro-4-phenylquinazolin-2-yl)amino]-3-phenylthiourea.
What is the SMILES notation for 1-[(7-chloro-4-phenylquinazolin-2-yl)amino]-3-phenylthiourea?
The canonical SMILES for 1-[(7-chloro-4-phenylquinazolin-2-yl)amino]-3-phenylthiourea is S=C(NNc1nc(-c2ccccc2)c2ccc(Cl)cc2n1)Nc1ccccc1.
What is the InChIKey of 1-[(7-chloro-4-phenylquinazolin-2-yl)amino]-3-phenylthiourea?
The InChIKey is VHPIYMNCIRCWKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClN5S/c22-15-11-12-17-18(13-15)24-20(25-19(17)14-7-3-1-4-8-14)26-27-21(28)23-16-9-5-2-6-10-16/h1-13H,(H2,23,27,28)(H,24,25,26).
What are the key properties of 1-[(7-chloro-4-phenylquinazolin-2-yl)amino]-3-phenylthiourea?
1-[(7-chloro-4-phenylquinazolin-2-yl)amino]-3-phenylthiourea has a molecular weight of 405.91 g/mol, XLogP of 5.26, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(7-chloro-4-phenylquinazolin-2-yl)amino]-3-phenylthiourea is sourced from PubChem (CID 100750673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).