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

C15H13BrClN3S — CID 2362566

IUPAC1-[1-(4-bromophenyl)ethenylamino]-3-(4-chlorophenyl)thiourea
SMILESC=C(NNC(=S)Nc1ccc(Cl)cc1)c1ccc(Br)cc1
InChIInChI=1S/C15H13BrClN3S/c1-10(11-2-4-12(16)5-3-11)19-20-15(21)18-14-8-6-13(17)7-9-14/h2-9,19H,1H2,(H2,18,20,21)
InChIKeyAUYLZMTWUBQOFO-UHFFFAOYSA-N
MW382.71 g/mol
LogP4.56
Rot. Bonds4

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

1-[1-(4-bromophenyl)ethenylamino]-3-(4-chlorophenyl)thiourea (PubChem CID 2362566) has the molecular formula C15H13BrClN3S and a molecular weight of 382.71 g/mol. Its IUPAC name is 1-[1-(4-bromophenyl)ethenylamino]-3-(4-chlorophenyl)thiourea.

Molecular Properties

Compound Name1-[1-(4-bromophenyl)ethenylamino]-3-(4-chlorophenyl)thiourea
PubChem CID2362566
Molecular FormulaC15H13BrClN3S
Molecular Weight382.71 g/mol
Exact Mass380.97
IUPAC Name1-[1-(4-bromophenyl)ethenylamino]-3-(4-chlorophenyl)thiourea
SMILESC=C(NNC(=S)Nc1ccc(Cl)cc1)c1ccc(Br)cc1
InChIInChI=1S/C15H13BrClN3S/c1-10(11-2-4-12(16)5-3-11)19-20-15(21)18-14-8-6-13(17)7-9-14/h2-9,19H,1H2,(H2,18,20,21)
InChIKeyAUYLZMTWUBQOFO-UHFFFAOYSA-N
XLogP4.56
TPSA36.09 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.71
LogP ≤ 54.56
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-(4-bromophenyl)-3-[4-[(4-chlorophenyl)carbamothioylamino]phenyl]thiourea
CID 18982691
1-(4-chlorophenyl)-3-[(4-cyanobenzoyl)amino]thiourea
CID 9469110
1-[(4-aminobenzoyl)amino]-3-(4-chlorophenyl)thiourea
CID 125468827
1-(4-chlorophenyl)-3-[(4-methylphenyl)carbamothioylamino]urea
CID 832889
1-(4-bromophenyl)-3-[3-(4-chlorophenyl)propyl]thiourea
CID 100672550
(Z)-3-(4-bromoanilino)-2-(4-chlorophenyl)-3-methylsulfanylprop-2-enenitrile
CID 42642962
methyl N-[(4-bromophenyl)carbamothioylamino]carbamate
CID 971874
4-[2-[(4-chlorophenyl)carbamothioyl]hydrazinyl]benzoate
CID 8655301
1-(4-bromophenyl)-3-(pyridine-4-carbonylamino)thiourea
CID 5043527
1-amino-3-(4-bromophenyl)thiourea
CID 2735617
1-(4-chlorophenyl)-3-(cyclohex-2-en-1-ylcarbamothioylamino)thiourea
CID 4653012
1-(4-chlorophenyl)-3-cyanothiourea
CID 11805994

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-bromophenyl)ethenylamino]-3-(4-chlorophenyl)thiourea?
The IUPAC name of 1-[1-(4-bromophenyl)ethenylamino]-3-(4-chlorophenyl)thiourea (CID 2362566) is 1-[1-(4-bromophenyl)ethenylamino]-3-(4-chlorophenyl)thiourea.
What is the SMILES notation for 1-[1-(4-bromophenyl)ethenylamino]-3-(4-chlorophenyl)thiourea?
The canonical SMILES for 1-[1-(4-bromophenyl)ethenylamino]-3-(4-chlorophenyl)thiourea is C=C(NNC(=S)Nc1ccc(Cl)cc1)c1ccc(Br)cc1.
What is the InChIKey of 1-[1-(4-bromophenyl)ethenylamino]-3-(4-chlorophenyl)thiourea?
The InChIKey is AUYLZMTWUBQOFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrClN3S/c1-10(11-2-4-12(16)5-3-11)19-20-15(21)18-14-8-6-13(17)7-9-14/h2-9,19H,1H2,(H2,18,20,21).
What are the key properties of 1-[1-(4-bromophenyl)ethenylamino]-3-(4-chlorophenyl)thiourea?
1-[1-(4-bromophenyl)ethenylamino]-3-(4-chlorophenyl)thiourea has a molecular weight of 382.71 g/mol, XLogP of 4.56, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-bromophenyl)ethenylamino]-3-(4-chlorophenyl)thiourea is sourced from PubChem (CID 2362566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).