[(4-chloroquinazolin-6-yl)methylideneamino]thiourea

C10H8ClN5S — CID 168536461

IUPAC[(4-chloroquinazolin-6-yl)methylideneamino]thiourea
SMILESNC(=S)NN=Cc1ccc2ncnc(Cl)c2c1
InChIInChI=1S/C10H8ClN5S/c11-9-7-3-6(4-15-16-10(12)17)1-2-8(7)13-5-14-9/h1-5H,(H3,12,16,17)
InChIKeyCRKNFFKEXHOOPQ-UHFFFAOYSA-N
MW265.73 g/mol
LogP1.45
Rot. Bonds2

About [(4-chloroquinazolin-6-yl)methylideneamino]thiourea

[(4-chloroquinazolin-6-yl)methylideneamino]thiourea (PubChem CID 168536461) has the molecular formula C10H8ClN5S and a molecular weight of 265.73 g/mol. Its IUPAC name is [(4-chloroquinazolin-6-yl)methylideneamino]thiourea.

Molecular Properties

Compound Name[(4-chloroquinazolin-6-yl)methylideneamino]thiourea
PubChem CID168536461
Molecular FormulaC10H8ClN5S
Molecular Weight265.73 g/mol
Exact Mass265.02
IUPAC Name[(4-chloroquinazolin-6-yl)methylideneamino]thiourea
SMILESNC(=S)NN=Cc1ccc2ncnc(Cl)c2c1
InChIInChI=1S/C10H8ClN5S/c11-9-7-3-6(4-15-16-10(12)17)1-2-8(7)13-5-14-9/h1-5H,(H3,12,16,17)
InChIKeyCRKNFFKEXHOOPQ-UHFFFAOYSA-N
XLogP1.45
TPSA76.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.73
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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

benzene;[(E)-(4-chlorophenyl)methylideneamino]thiourea;chlororuthenium(1+)
CID 86574279
[(3,4-dihydroxyphenyl)methylideneamino]thiourea
CID 681134
[[4-(6-chloro-5-fluoro-3-pyridinyl)phenyl]methylideneamino]thiourea
CID 168535926
(isoquinolin-7-ylmethylideneamino)thiourea
CID 168534709
[(2-chloroquinolin-3-yl)methylideneamino]thiourea
CID 71333342
[(4-pyrimidin-4-ylphenyl)methylideneamino]thiourea
CID 168535993
3-(4-chloroquinazolin-6-yl)prop-2-enal
CID 169460044
[(E)-(3,4-dimethoxyphenyl)methylideneamino]thiourea
CID 6474566
[(E)-(4-formylphenyl)methylideneamino]thiourea
CID 139086855
[(E)-pyridin-4-ylmethylideneamino]thiourea
CID 6433252
[[3-[(4-chlorophenyl)methoxy]-4-methoxyphenyl]methylideneamino]thiourea
CID 900230
[(E)-(4-propan-2-ylphenyl)methylideneamino]thiourea
CID 6474556

Frequently Asked Questions

What is the IUPAC name of [(4-chloroquinazolin-6-yl)methylideneamino]thiourea?
The IUPAC name of [(4-chloroquinazolin-6-yl)methylideneamino]thiourea (CID 168536461) is [(4-chloroquinazolin-6-yl)methylideneamino]thiourea.
What is the SMILES notation for [(4-chloroquinazolin-6-yl)methylideneamino]thiourea?
The canonical SMILES for [(4-chloroquinazolin-6-yl)methylideneamino]thiourea is NC(=S)NN=Cc1ccc2ncnc(Cl)c2c1.
What is the InChIKey of [(4-chloroquinazolin-6-yl)methylideneamino]thiourea?
The InChIKey is CRKNFFKEXHOOPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClN5S/c11-9-7-3-6(4-15-16-10(12)17)1-2-8(7)13-5-14-9/h1-5H,(H3,12,16,17).
What are the key properties of [(4-chloroquinazolin-6-yl)methylideneamino]thiourea?
[(4-chloroquinazolin-6-yl)methylideneamino]thiourea has a molecular weight of 265.73 g/mol, XLogP of 1.45, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4-chloroquinazolin-6-yl)methylideneamino]thiourea is sourced from PubChem (CID 168536461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).