1-benzyl-3-[1-(4-phenylphenyl)ethenylamino]thiourea

C22H21N3S — CID 2356018

IUPAC1-benzyl-3-[1-(4-phenylphenyl)ethenylamino]thiourea
SMILESC=C(NNC(=S)NCc1ccccc1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C22H21N3S/c1-17(24-25-22(26)23-16-18-8-4-2-5-9-18)19-12-14-21(15-13-19)20-10-6-3-7-11-20/h2-15,24H,1,16H2,(H2,23,25,26)
InChIKeyBTPBTTYOWZGBCO-UHFFFAOYSA-N
MW359.50 g/mol
LogP4.49
Rot. Bonds6

About 1-benzyl-3-[1-(4-phenylphenyl)ethenylamino]thiourea

1-benzyl-3-[1-(4-phenylphenyl)ethenylamino]thiourea (PubChem CID 2356018) has the molecular formula C22H21N3S and a molecular weight of 359.50 g/mol. Its IUPAC name is 1-benzyl-3-[1-(4-phenylphenyl)ethenylamino]thiourea.

Molecular Properties

Compound Name1-benzyl-3-[1-(4-phenylphenyl)ethenylamino]thiourea
PubChem CID2356018
Molecular FormulaC22H21N3S
Molecular Weight359.50 g/mol
Exact Mass359.15
IUPAC Name1-benzyl-3-[1-(4-phenylphenyl)ethenylamino]thiourea
SMILESC=C(NNC(=S)NCc1ccccc1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C22H21N3S/c1-17(24-25-22(26)23-16-18-8-4-2-5-9-18)19-12-14-21(15-13-19)20-10-6-3-7-11-20/h2-15,24H,1,16H2,(H2,23,25,26)
InChIKeyBTPBTTYOWZGBCO-UHFFFAOYSA-N
XLogP4.49
TPSA36.09 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.50
LogP ≤ 54.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 1-benzyl-3-[1-(4-phenylphenyl)ethenylamino]thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-benzyl-3-(1-phenylethenylamino)thiourea
CID 2143471
1-benzyl-3-[1-(4-bromophenyl)ethenylamino]thiourea
CID 2110623
1-[1-(1,3-benzodioxol-5-yl)ethenylamino]-3-benzylthiourea
CID 2341739
N-[(benzylcarbamothioylamino)carbamothioyl]-4-methylbenzamide
CID 2467344
N-[(benzylcarbamothioylamino)carbamothioyl]-2-phenylacetamide
CID 14221149
N-[(benzylcarbamothioylamino)carbamothioyl]-4-fluorobenzamide
CID 142756981
1-benzyl-3-[(4-methylphenyl)methyl]thiourea
CID 2441501
(4-phenylphenyl)methylcarbamothioylurea
CID 175709180
N-[3-[2-(benzylcarbamothioyl)hydrazinyl]-3-oxopropyl]-4-chlorobenzamide
CID 7977854
1-[1-(3-bromophenyl)ethenylamino]-3-(2-phenylethyl)thiourea
CID 2357429
4-hydroxy-N'-[1-(4-phenylphenyl)ethenyl]benzohydrazide
CID 2285498
1-benzyl-3-(2-phenylsulfanylethylcarbamothioylamino)thiourea
CID 9093461

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[1-(4-phenylphenyl)ethenylamino]thiourea?
The IUPAC name of 1-benzyl-3-[1-(4-phenylphenyl)ethenylamino]thiourea (CID 2356018) is 1-benzyl-3-[1-(4-phenylphenyl)ethenylamino]thiourea.
What is the SMILES notation for 1-benzyl-3-[1-(4-phenylphenyl)ethenylamino]thiourea?
The canonical SMILES for 1-benzyl-3-[1-(4-phenylphenyl)ethenylamino]thiourea is C=C(NNC(=S)NCc1ccccc1)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 1-benzyl-3-[1-(4-phenylphenyl)ethenylamino]thiourea?
The InChIKey is BTPBTTYOWZGBCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3S/c1-17(24-25-22(26)23-16-18-8-4-2-5-9-18)19-12-14-21(15-13-19)20-10-6-3-7-11-20/h2-15,24H,1,16H2,(H2,23,25,26).
What are the key properties of 1-benzyl-3-[1-(4-phenylphenyl)ethenylamino]thiourea?
1-benzyl-3-[1-(4-phenylphenyl)ethenylamino]thiourea has a molecular weight of 359.50 g/mol, XLogP of 4.49, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[1-(4-phenylphenyl)ethenylamino]thiourea is sourced from PubChem (CID 2356018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).