1-benzyl-3-(1-phenylethenylamino)thiourea

C16H17N3S — CID 2143471

IUPAC1-benzyl-3-(1-phenylethenylamino)thiourea
SMILESC=C(NNC(=S)NCc1ccccc1)c1ccccc1
InChIInChI=1S/C16H17N3S/c1-13(15-10-6-3-7-11-15)18-19-16(20)17-12-14-8-4-2-5-9-14/h2-11,18H,1,12H2,(H2,17,19,20)
InChIKeyIHJNSUUZFSTABH-UHFFFAOYSA-N
MW283.40 g/mol
LogP2.83
Rot. Bonds5

About 1-benzyl-3-(1-phenylethenylamino)thiourea

1-benzyl-3-(1-phenylethenylamino)thiourea (PubChem CID 2143471) has the molecular formula C16H17N3S and a molecular weight of 283.40 g/mol. Its IUPAC name is 1-benzyl-3-(1-phenylethenylamino)thiourea.

Molecular Properties

Compound Name1-benzyl-3-(1-phenylethenylamino)thiourea
PubChem CID2143471
Molecular FormulaC16H17N3S
Molecular Weight283.40 g/mol
Exact Mass283.11
IUPAC Name1-benzyl-3-(1-phenylethenylamino)thiourea
SMILESC=C(NNC(=S)NCc1ccccc1)c1ccccc1
InChIInChI=1S/C16H17N3S/c1-13(15-10-6-3-7-11-15)18-19-16(20)17-12-14-8-4-2-5-9-14/h2-11,18H,1,12H2,(H2,17,19,20)
InChIKeyIHJNSUUZFSTABH-UHFFFAOYSA-N
XLogP2.83
TPSA36.09 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.40
LogP ≤ 52.83
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'}

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Related Compounds

1-benzyl-3-[1-(4-phenylphenyl)ethenylamino]thiourea
CID 2356018
1-benzyl-3-[1-(4-bromophenyl)ethenylamino]thiourea
CID 2110623
1-[1-(1,3-benzodioxol-5-yl)ethenylamino]-3-benzylthiourea
CID 2341739
1-[1-(3-bromophenyl)ethenylamino]-3-(2-phenylethyl)thiourea
CID 2357429
N-[(benzylcarbamothioylamino)carbamothioyl]-2-phenylacetamide
CID 14221149
N-(benzylcarbamothioyl)benzamide
CID 700976
1-benzyl-3-(2-phenylsulfanylethylcarbamothioylamino)thiourea
CID 9093461
N-[(benzylcarbamothioylamino)carbamothioyl]-4-fluorobenzamide
CID 142756981
N-[(benzylcarbamothioylamino)carbamothioyl]-4-methylbenzamide
CID 2467344
1-benzyl-3-[[(2S)-oxolan-2-yl]methylcarbamothioylamino]thiourea
CID 2448710
1-benzyl-3-[(4-methylphenyl)methyl]thiourea
CID 2441501
1-benzyl-3-(2-chloroanilino)thiourea
CID 3585769

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(1-phenylethenylamino)thiourea?
The IUPAC name of 1-benzyl-3-(1-phenylethenylamino)thiourea (CID 2143471) is 1-benzyl-3-(1-phenylethenylamino)thiourea.
What is the SMILES notation for 1-benzyl-3-(1-phenylethenylamino)thiourea?
The canonical SMILES for 1-benzyl-3-(1-phenylethenylamino)thiourea is C=C(NNC(=S)NCc1ccccc1)c1ccccc1.
What is the InChIKey of 1-benzyl-3-(1-phenylethenylamino)thiourea?
The InChIKey is IHJNSUUZFSTABH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3S/c1-13(15-10-6-3-7-11-15)18-19-16(20)17-12-14-8-4-2-5-9-14/h2-11,18H,1,12H2,(H2,17,19,20).
What are the key properties of 1-benzyl-3-(1-phenylethenylamino)thiourea?
1-benzyl-3-(1-phenylethenylamino)thiourea has a molecular weight of 283.40 g/mol, XLogP of 2.83, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(1-phenylethenylamino)thiourea is sourced from PubChem (CID 2143471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).