[(4-pyrimidin-4-ylphenyl)methylideneamino]thiourea

C12H11N5S — CID 168535993

IUPAC[(4-pyrimidin-4-ylphenyl)methylideneamino]thiourea
SMILESNC(=S)NN=Cc1ccc(-c2ccncn2)cc1
InChIInChI=1S/C12H11N5S/c13-12(18)17-16-7-9-1-3-10(4-2-9)11-5-6-14-8-15-11/h1-8H,(H3,13,17,18)
InChIKeyNOBCMLZWUHEAPH-UHFFFAOYSA-N
MW257.32 g/mol
LogP1.31
Rot. Bonds3

About [(4-pyrimidin-4-ylphenyl)methylideneamino]thiourea

[(4-pyrimidin-4-ylphenyl)methylideneamino]thiourea (PubChem CID 168535993) has the molecular formula C12H11N5S and a molecular weight of 257.32 g/mol. Its IUPAC name is [(4-pyrimidin-4-ylphenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name[(4-pyrimidin-4-ylphenyl)methylideneamino]thiourea
PubChem CID168535993
Molecular FormulaC12H11N5S
Molecular Weight257.32 g/mol
Exact Mass257.07
IUPAC Name[(4-pyrimidin-4-ylphenyl)methylideneamino]thiourea
SMILESNC(=S)NN=Cc1ccc(-c2ccncn2)cc1
InChIInChI=1S/C12H11N5S/c13-12(18)17-16-7-9-1-3-10(4-2-9)11-5-6-14-8-15-11/h1-8H,(H3,13,17,18)
InChIKeyNOBCMLZWUHEAPH-UHFFFAOYSA-N
XLogP1.31
TPSA76.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.32
LogP ≤ 51.31
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

[(E)-pyridin-4-ylmethylideneamino]thiourea
CID 6433252
[[4-[4-(trifluoromethyl)-2-pyridinyl]phenyl]methylideneamino]thiourea
CID 168536237
[(E)-(4-phenylphenyl)methylideneamino]thiourea;hydrate
CID 139078865
[(E)-(4-formylphenyl)methylideneamino]thiourea
CID 139086855
[[4-(6-chloro-5-fluoro-3-pyridinyl)phenyl]methylideneamino]thiourea
CID 168535926
(isoquinolin-7-ylmethylideneamino)thiourea
CID 168534709
benzene;[(E)-(4-chlorophenyl)methylideneamino]thiourea;chlororuthenium(1+)
CID 86574279
(pyridin-1-ium-4-ylmethylideneamino)thiourea
CID 135545111
[(4-ethylphenyl)methylideneamino]thiourea
CID 724608
[(E)-(4-propan-2-ylphenyl)methylideneamino]thiourea
CID 6474556
[(4-chloroquinazolin-6-yl)methylideneamino]thiourea
CID 168536461
[[4-(2-methylprop-2-enoxy)phenyl]methylideneamino]thiourea
CID 85334914

Frequently Asked Questions

What is the IUPAC name of [(4-pyrimidin-4-ylphenyl)methylideneamino]thiourea?
The IUPAC name of [(4-pyrimidin-4-ylphenyl)methylideneamino]thiourea (CID 168535993) is [(4-pyrimidin-4-ylphenyl)methylideneamino]thiourea.
What is the SMILES notation for [(4-pyrimidin-4-ylphenyl)methylideneamino]thiourea?
The canonical SMILES for [(4-pyrimidin-4-ylphenyl)methylideneamino]thiourea is NC(=S)NN=Cc1ccc(-c2ccncn2)cc1.
What is the InChIKey of [(4-pyrimidin-4-ylphenyl)methylideneamino]thiourea?
The InChIKey is NOBCMLZWUHEAPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N5S/c13-12(18)17-16-7-9-1-3-10(4-2-9)11-5-6-14-8-15-11/h1-8H,(H3,13,17,18).
What are the key properties of [(4-pyrimidin-4-ylphenyl)methylideneamino]thiourea?
[(4-pyrimidin-4-ylphenyl)methylideneamino]thiourea has a molecular weight of 257.32 g/mol, XLogP of 1.31, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4-pyrimidin-4-ylphenyl)methylideneamino]thiourea is sourced from PubChem (CID 168535993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).