1-[anilino(phenyl)methylidene]-3-phenylthiourea

C20H17N3S — CID 2853502

IUPAC1-[anilino(phenyl)methylidene]-3-phenylthiourea
SMILESS=C(N=C(Nc1ccccc1)c1ccccc1)Nc1ccccc1
InChIInChI=1S/C20H17N3S/c24-20(22-18-14-8-3-9-15-18)23-19(16-10-4-1-5-11-16)21-17-12-6-2-7-13-17/h1-15H,(H2,21,22,23,24)
InChIKeySRAXJVRQKOKBMO-UHFFFAOYSA-N
MW331.44 g/mol
LogP4.94
Rot. Bonds3

About 1-[anilino(phenyl)methylidene]-3-phenylthiourea

1-[anilino(phenyl)methylidene]-3-phenylthiourea (PubChem CID 2853502) has the molecular formula C20H17N3S and a molecular weight of 331.44 g/mol. Its IUPAC name is 1-[anilino(phenyl)methylidene]-3-phenylthiourea.

Molecular Properties

Compound Name1-[anilino(phenyl)methylidene]-3-phenylthiourea
PubChem CID2853502
Molecular FormulaC20H17N3S
Molecular Weight331.44 g/mol
Exact Mass331.11
IUPAC Name1-[anilino(phenyl)methylidene]-3-phenylthiourea
SMILESS=C(N=C(Nc1ccccc1)c1ccccc1)Nc1ccccc1
InChIInChI=1S/C20H17N3S/c24-20(22-18-14-8-3-9-15-18)23-19(16-10-4-1-5-11-16)21-17-12-6-2-7-13-17/h1-15H,(H2,21,22,23,24)
InChIKeySRAXJVRQKOKBMO-UHFFFAOYSA-N
XLogP4.94
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-methyl-3-[(3-methylanilino)-phenylmethylidene]thiourea
CID 125466323
(1Z)-1-[anilino(phenyl)methylidene]-3-(pyridin-3-ylmethyl)thiourea
CID 57325851
N'-isocyano-N-phenylbenzenecarboximidamide
CID 18723551
N-[4-(phenylcarbamothioylamino)phenyl]benzamide
CID 17235348
ethyl 2-[[(Z)-[(4-nitroanilino)-phenylmethylidene]carbamothioyl]amino]acetate
CID 57325929
N-[[(hydroxyamino)-phenylmethylidene]carbamothioyl]-2,2-dimethylpropanamide
CID 27060178
(1Z)-1-[(2-methoxyanilino)-(2-methoxyphenyl)methylidene]-3-phenylthiourea
CID 24884682
N-phenyl-N'-sulfamoylbenzenecarboximidamide
CID 18723552
1-[N-(benzenesulfonyl)-C-phenylcarbonimidoyl]-3-(dianilinomethylidene)thiourea
CID 4023336
N'-[2-[bis[2-[[anilino(phenyl)methylidene]amino]ethyl]amino]ethyl]-N-phenylbenzenecarboximidamide
CID 102109940
N-[anilino(phenyl)methylidene]-N'-phenylpiperidine-1-carboximidamide
CID 54284526
N'-[[[anilino(phenyl)methylidene]amino]-(dimethylamino)-methylsilyl]-N-phenylbenzenecarboximidamide
CID 139156190

Frequently Asked Questions

What is the IUPAC name of 1-[anilino(phenyl)methylidene]-3-phenylthiourea?
The IUPAC name of 1-[anilino(phenyl)methylidene]-3-phenylthiourea (CID 2853502) is 1-[anilino(phenyl)methylidene]-3-phenylthiourea.
What is the SMILES notation for 1-[anilino(phenyl)methylidene]-3-phenylthiourea?
The canonical SMILES for 1-[anilino(phenyl)methylidene]-3-phenylthiourea is S=C(N=C(Nc1ccccc1)c1ccccc1)Nc1ccccc1.
What is the InChIKey of 1-[anilino(phenyl)methylidene]-3-phenylthiourea?
The InChIKey is SRAXJVRQKOKBMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3S/c24-20(22-18-14-8-3-9-15-18)23-19(16-10-4-1-5-11-16)21-17-12-6-2-7-13-17/h1-15H,(H2,21,22,23,24).
What are the key properties of 1-[anilino(phenyl)methylidene]-3-phenylthiourea?
1-[anilino(phenyl)methylidene]-3-phenylthiourea has a molecular weight of 331.44 g/mol, XLogP of 4.94, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[anilino(phenyl)methylidene]-3-phenylthiourea is sourced from PubChem (CID 2853502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).