1-[anilino(phenyl)methylidene]-3-(2-hydroxyethyl)thiourea

C16H17N3OS — CID 76510830

IUPAC1-[anilino(phenyl)methylidene]-3-(2-hydroxyethyl)thiourea
SMILESOCCNC(=S)N=C(Nc1ccccc1)c1ccccc1
InChIInChI=1S/C16H17N3OS/c20-12-11-17-16(21)19-15(13-7-3-1-4-8-13)18-14-9-5-2-6-10-14/h1-10,20H,11-12H2,(H2,17,18,19,21)
InChIKeyPCPXWRNHAHZBAN-UHFFFAOYSA-N
MW299.40 g/mol
LogP2.41
Rot. Bonds4

About 1-[anilino(phenyl)methylidene]-3-(2-hydroxyethyl)thiourea

1-[anilino(phenyl)methylidene]-3-(2-hydroxyethyl)thiourea (PubChem CID 76510830) has the molecular formula C16H17N3OS and a molecular weight of 299.40 g/mol. Its IUPAC name is 1-[anilino(phenyl)methylidene]-3-(2-hydroxyethyl)thiourea.

Molecular Properties

Compound Name1-[anilino(phenyl)methylidene]-3-(2-hydroxyethyl)thiourea
PubChem CID76510830
Molecular FormulaC16H17N3OS
Molecular Weight299.40 g/mol
Exact Mass299.11
IUPAC Name1-[anilino(phenyl)methylidene]-3-(2-hydroxyethyl)thiourea
SMILESOCCNC(=S)N=C(Nc1ccccc1)c1ccccc1
InChIInChI=1S/C16H17N3OS/c20-12-11-17-16(21)19-15(13-7-3-1-4-8-13)18-14-9-5-2-6-10-14/h1-10,20H,11-12H2,(H2,17,18,19,21)
InChIKeyPCPXWRNHAHZBAN-UHFFFAOYSA-N
XLogP2.41
TPSA56.65 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 52.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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-(2-Hydroxy-ethyl)-3-phenyl-1-p-tolyl-thiourea
CID 820136
1-Benzyl-3-(4-fluorophenyl)-1-(2-hydroxyethyl)thiourea
CID 2442668
2-[(2,3-Diphenyl-1,2,4-thiadiazol-5-ylidene)amino]ethanol;hydrochloride
CID 56965124
2-[(2,3-Diphenyl-1,2,4-thiadiazol-5(2H)-ylidene)amino]ethanol hydrobromide
CID 46902082
N-(methylcarbamothioyl)-N'-(4-methylphenyl)benzenecarboximidamide
CID 5717793
4-(benzylamino)-1H-quinazoline-2-thione
CID 3575141
1-[Anilino(phenyl)methylidene]-3-methylthiourea
CID 2830394
1-Phenyl-3-[(phenyl)(phenylimino)methyl]thiourea
CID 5723565
2-[(2,3-Diphenyl-1,2,4-thiadiazol-5-ylidene)amino]ethanol
CID 46902083
ethyl 2-[[(Z)-[anilino(phenyl)methylidene]carbamothioyl]amino]acetate
CID 57325852
(1Z)-1-[anilino(phenyl)methylidene]-3-(2-hydroxyethyl)thiourea
CID 57325853
(1Z)-1-[anilino(phenyl)methylidene]-3-pentylthiourea
CID 57325854

Frequently Asked Questions

What is the IUPAC name of 1-[anilino(phenyl)methylidene]-3-(2-hydroxyethyl)thiourea?
The IUPAC name of 1-[anilino(phenyl)methylidene]-3-(2-hydroxyethyl)thiourea (CID 76510830) is 1-[anilino(phenyl)methylidene]-3-(2-hydroxyethyl)thiourea.
What is the SMILES notation for 1-[anilino(phenyl)methylidene]-3-(2-hydroxyethyl)thiourea?
The canonical SMILES for 1-[anilino(phenyl)methylidene]-3-(2-hydroxyethyl)thiourea is OCCNC(=S)N=C(Nc1ccccc1)c1ccccc1.
What is the InChIKey of 1-[anilino(phenyl)methylidene]-3-(2-hydroxyethyl)thiourea?
The InChIKey is PCPXWRNHAHZBAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3OS/c20-12-11-17-16(21)19-15(13-7-3-1-4-8-13)18-14-9-5-2-6-10-14/h1-10,20H,11-12H2,(H2,17,18,19,21).
What are the key properties of 1-[anilino(phenyl)methylidene]-3-(2-hydroxyethyl)thiourea?
1-[anilino(phenyl)methylidene]-3-(2-hydroxyethyl)thiourea has a molecular weight of 299.40 g/mol, XLogP of 2.41, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[anilino(phenyl)methylidene]-3-(2-hydroxyethyl)thiourea is sourced from PubChem (CID 76510830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).