[(E)-(4-phenylphenyl)methylideneamino]thiourea;hydrate

C14H15N3OS — CID 139078865

IUPAC[(E)-(4-phenylphenyl)methylideneamino]thiourea;hydrate
SMILESNC(=S)N/N=C/c1ccc(-c2ccccc2)cc1.O
InChIInChI=1S/C14H13N3S.H2O/c15-14(18)17-16-10-11-6-8-13(9-7-11)12-4-2-1-3-5-12;/h1-10H,(H3,15,17,18);1H2/b16-10+;
InChIKeyICWBWCFNXPRZKP-QFHYWFJHSA-N
MW273.36 g/mol
LogP1.70
Rot. Bonds3

About [(E)-(4-phenylphenyl)methylideneamino]thiourea;hydrate

[(E)-(4-phenylphenyl)methylideneamino]thiourea;hydrate (PubChem CID 139078865) has the molecular formula C14H15N3OS and a molecular weight of 273.36 g/mol. Its IUPAC name is [(E)-(4-phenylphenyl)methylideneamino]thiourea;hydrate.

Molecular Properties

Compound Name[(E)-(4-phenylphenyl)methylideneamino]thiourea;hydrate
PubChem CID139078865
Molecular FormulaC14H15N3OS
Molecular Weight273.36 g/mol
Exact Mass273.09
IUPAC Name[(E)-(4-phenylphenyl)methylideneamino]thiourea;hydrate
SMILESNC(=S)N/N=C/c1ccc(-c2ccccc2)cc1.O
InChIInChI=1S/C14H13N3S.H2O/c15-14(18)17-16-10-11-6-8-13(9-7-11)12-4-2-1-3-5-12;/h1-10H,(H3,15,17,18);1H2/b16-10+;
InChIKeyICWBWCFNXPRZKP-QFHYWFJHSA-N
XLogP1.70
TPSA81.91 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.36
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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)-benzylideneamino]thiourea;ethane;ethane;tungsten
CID 172958420
benzene;[(E)-(4-chlorophenyl)methylideneamino]thiourea;chlororuthenium(1+)
CID 86574279
[(3-fluoro-4-phenylphenyl)methylideneamino]thiourea
CID 168534334
[[4-(2-methylsulfinylphenyl)phenyl]methylideneamino]thiourea
CID 168536153
[(E)-(4-formylphenyl)methylideneamino]thiourea
CID 139086855
[[3-[4-(hydroxymethyl)phenyl]phenyl]methylideneamino]thiourea
CID 168534984
(pyridin-1-ium-4-ylmethylideneamino)thiourea
CID 135545111
[(E)-pyridin-4-ylmethylideneamino]thiourea
CID 6433252
[(4-ethylphenyl)methylideneamino]thiourea
CID 724608
[(E)-(4-propan-2-ylphenyl)methylideneamino]thiourea
CID 6474556
[4-[(carbamothioylhydrazinylidene)methyl]phenyl] benzenesulfonate
CID 5194053
[(Z)-[4-[[2-[[4-[(Z)-(carbamothioylhydrazinylidene)methyl]phenoxy]methyl]phenyl]methoxy]phenyl]methylideneamino]thiourea
CID 139235234

Frequently Asked Questions

What is the IUPAC name of [(E)-(4-phenylphenyl)methylideneamino]thiourea;hydrate?
The IUPAC name of [(E)-(4-phenylphenyl)methylideneamino]thiourea;hydrate (CID 139078865) is [(E)-(4-phenylphenyl)methylideneamino]thiourea;hydrate.
What is the SMILES notation for [(E)-(4-phenylphenyl)methylideneamino]thiourea;hydrate?
The canonical SMILES for [(E)-(4-phenylphenyl)methylideneamino]thiourea;hydrate is NC(=S)N/N=C/c1ccc(-c2ccccc2)cc1.O.
What is the InChIKey of [(E)-(4-phenylphenyl)methylideneamino]thiourea;hydrate?
The InChIKey is ICWBWCFNXPRZKP-QFHYWFJHSA-N. The full InChI is InChI=1S/C14H13N3S.H2O/c15-14(18)17-16-10-11-6-8-13(9-7-11)12-4-2-1-3-5-12;/h1-10H,(H3,15,17,18);1H2/b16-10+;.
What are the key properties of [(E)-(4-phenylphenyl)methylideneamino]thiourea;hydrate?
[(E)-(4-phenylphenyl)methylideneamino]thiourea;hydrate has a molecular weight of 273.36 g/mol, XLogP of 1.70, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-(4-phenylphenyl)methylideneamino]thiourea;hydrate is sourced from PubChem (CID 139078865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).