1-[(6-chloro-4-phenylquinazolin-2-yl)amino]-3-methylthiourea

C16H14ClN5S — CID 788528

IUPAC1-[(6-chloro-4-phenylquinazolin-2-yl)amino]-3-methylthiourea
SMILESCNC(=S)NNc1nc(-c2ccccc2)c2cc(Cl)ccc2n1
InChIInChI=1S/C16H14ClN5S/c1-18-16(23)22-21-15-19-13-8-7-11(17)9-12(13)14(20-15)10-5-3-2-4-6-10/h2-9H,1H3,(H2,18,22,23)(H,19,20,21)
InChIKeyAXZVUUCMSFMHFC-UHFFFAOYSA-N
MW343.84 g/mol
LogP3.37
Rot. Bonds3

About 1-[(6-chloro-4-phenylquinazolin-2-yl)amino]-3-methylthiourea

1-[(6-chloro-4-phenylquinazolin-2-yl)amino]-3-methylthiourea (PubChem CID 788528) has the molecular formula C16H14ClN5S and a molecular weight of 343.84 g/mol. Its IUPAC name is 1-[(6-chloro-4-phenylquinazolin-2-yl)amino]-3-methylthiourea.

Molecular Properties

Compound Name1-[(6-chloro-4-phenylquinazolin-2-yl)amino]-3-methylthiourea
PubChem CID788528
Molecular FormulaC16H14ClN5S
Molecular Weight343.84 g/mol
Exact Mass343.07
IUPAC Name1-[(6-chloro-4-phenylquinazolin-2-yl)amino]-3-methylthiourea
SMILESCNC(=S)NNc1nc(-c2ccccc2)c2cc(Cl)ccc2n1
InChIInChI=1S/C16H14ClN5S/c1-18-16(23)22-21-15-19-13-8-7-11(17)9-12(13)14(20-15)10-5-3-2-4-6-10/h2-9H,1H3,(H2,18,22,23)(H,19,20,21)
InChIKeyAXZVUUCMSFMHFC-UHFFFAOYSA-N
XLogP3.37
TPSA61.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.84
LogP ≤ 53.37
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-[(6-chloro-4-phenylquinazolin-2-yl)amino]-3-methylthiourea?
The IUPAC name of 1-[(6-chloro-4-phenylquinazolin-2-yl)amino]-3-methylthiourea (CID 788528) is 1-[(6-chloro-4-phenylquinazolin-2-yl)amino]-3-methylthiourea.
What is the SMILES notation for 1-[(6-chloro-4-phenylquinazolin-2-yl)amino]-3-methylthiourea?
The canonical SMILES for 1-[(6-chloro-4-phenylquinazolin-2-yl)amino]-3-methylthiourea is CNC(=S)NNc1nc(-c2ccccc2)c2cc(Cl)ccc2n1.
What is the InChIKey of 1-[(6-chloro-4-phenylquinazolin-2-yl)amino]-3-methylthiourea?
The InChIKey is AXZVUUCMSFMHFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN5S/c1-18-16(23)22-21-15-19-13-8-7-11(17)9-12(13)14(20-15)10-5-3-2-4-6-10/h2-9H,1H3,(H2,18,22,23)(H,19,20,21).
What are the key properties of 1-[(6-chloro-4-phenylquinazolin-2-yl)amino]-3-methylthiourea?
1-[(6-chloro-4-phenylquinazolin-2-yl)amino]-3-methylthiourea has a molecular weight of 343.84 g/mol, XLogP of 3.37, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-chloro-4-phenylquinazolin-2-yl)amino]-3-methylthiourea is sourced from PubChem (CID 788528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).