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

C16H16BrN3S — CID 2110623

IUPAC1-benzyl-3-[1-(4-bromophenyl)ethenylamino]thiourea
SMILESC=C(NNC(=S)NCc1ccccc1)c1ccc(Br)cc1
InChIInChI=1S/C16H16BrN3S/c1-12(14-7-9-15(17)10-8-14)19-20-16(21)18-11-13-5-3-2-4-6-13/h2-10,19H,1,11H2,(H2,18,20,21)
InChIKeyUAMJAMKDUGYGPL-UHFFFAOYSA-N
MW362.30 g/mol
LogP3.59
Rot. Bonds5

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

1-benzyl-3-[1-(4-bromophenyl)ethenylamino]thiourea (PubChem CID 2110623) has the molecular formula C16H16BrN3S and a molecular weight of 362.30 g/mol. Its IUPAC name is 1-benzyl-3-[1-(4-bromophenyl)ethenylamino]thiourea.

Molecular Properties

Compound Name1-benzyl-3-[1-(4-bromophenyl)ethenylamino]thiourea
PubChem CID2110623
Molecular FormulaC16H16BrN3S
Molecular Weight362.30 g/mol
Exact Mass361.02
IUPAC Name1-benzyl-3-[1-(4-bromophenyl)ethenylamino]thiourea
SMILESC=C(NNC(=S)NCc1ccccc1)c1ccc(Br)cc1
InChIInChI=1S/C16H16BrN3S/c1-12(14-7-9-15(17)10-8-14)19-20-16(21)18-11-13-5-3-2-4-6-13/h2-10,19H,1,11H2,(H2,18,20,21)
InChIKeyUAMJAMKDUGYGPL-UHFFFAOYSA-N
XLogP3.59
TPSA36.09 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.30
LogP ≤ 53.59
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-phenylethenylamino)thiourea
CID 2143471
1-benzyl-3-[1-(4-phenylphenyl)ethenylamino]thiourea
CID 2356018
1-[1-(1,3-benzodioxol-5-yl)ethenylamino]-3-benzylthiourea
CID 2341739
1-[1-(3-bromophenyl)ethenylamino]-3-(2-phenylethyl)thiourea
CID 2357429
1-[(4-bromophenyl)methyl]-3-phenylthiourea
CID 19057847
1-benzyl-3-[(5-bromopyridine-3-carbonyl)amino]thiourea
CID 7977781
N-[(benzylcarbamothioylamino)carbamothioyl]-2-phenylacetamide
CID 14221149
N-[(benzylcarbamothioylamino)carbamothioyl]-4-fluorobenzamide
CID 142756981
N-[(benzylcarbamothioylamino)carbamothioyl]-4-methylbenzamide
CID 2467344
1-[1-(4-bromophenyl)ethenylamino]-3-(4-chlorophenyl)thiourea
CID 2362566
1-benzyl-3-[[2-(4-bromo-2-methylphenyl)sulfanylacetyl]amino]thiourea
CID 4040228
N-[4-(benzylcarbamothioylamino)-2,5-dimethoxyphenyl]-4-bromobenzamide
CID 1428090

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[1-(4-bromophenyl)ethenylamino]thiourea?
The IUPAC name of 1-benzyl-3-[1-(4-bromophenyl)ethenylamino]thiourea (CID 2110623) is 1-benzyl-3-[1-(4-bromophenyl)ethenylamino]thiourea.
What is the SMILES notation for 1-benzyl-3-[1-(4-bromophenyl)ethenylamino]thiourea?
The canonical SMILES for 1-benzyl-3-[1-(4-bromophenyl)ethenylamino]thiourea is C=C(NNC(=S)NCc1ccccc1)c1ccc(Br)cc1.
What is the InChIKey of 1-benzyl-3-[1-(4-bromophenyl)ethenylamino]thiourea?
The InChIKey is UAMJAMKDUGYGPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrN3S/c1-12(14-7-9-15(17)10-8-14)19-20-16(21)18-11-13-5-3-2-4-6-13/h2-10,19H,1,11H2,(H2,18,20,21).
What are the key properties of 1-benzyl-3-[1-(4-bromophenyl)ethenylamino]thiourea?
1-benzyl-3-[1-(4-bromophenyl)ethenylamino]thiourea has a molecular weight of 362.30 g/mol, XLogP of 3.59, 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-(4-bromophenyl)ethenylamino]thiourea is sourced from PubChem (CID 2110623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).