1-amino-3-(2-bromo-4-cyanophenyl)thiourea

C8H7BrN4S — CID 107791409

IUPAC1-amino-3-(2-bromo-4-cyanophenyl)thiourea
SMILESN#Cc1ccc(NC(=S)NN)c(Br)c1
InChIInChI=1S/C8H7BrN4S/c9-6-3-5(4-10)1-2-7(6)12-8(14)13-11/h1-3H,11H2,(H2,12,13,14)
InChIKeyGZDBCOFMUBPHGB-UHFFFAOYSA-N
MW271.14 g/mol
LogP1.48
Rot. Bonds1

About 1-amino-3-(2-bromo-4-cyanophenyl)thiourea

1-amino-3-(2-bromo-4-cyanophenyl)thiourea (PubChem CID 107791409) has the molecular formula C8H7BrN4S and a molecular weight of 271.14 g/mol. Its IUPAC name is 1-amino-3-(2-bromo-4-cyanophenyl)thiourea.

Molecular Properties

Compound Name1-amino-3-(2-bromo-4-cyanophenyl)thiourea
PubChem CID107791409
Molecular FormulaC8H7BrN4S
Molecular Weight271.14 g/mol
Exact Mass269.96
IUPAC Name1-amino-3-(2-bromo-4-cyanophenyl)thiourea
SMILESN#Cc1ccc(NC(=S)NN)c(Br)c1
InChIInChI=1S/C8H7BrN4S/c9-6-3-5(4-10)1-2-7(6)12-8(14)13-11/h1-3H,11H2,(H2,12,13,14)
InChIKeyGZDBCOFMUBPHGB-UHFFFAOYSA-N
XLogP1.48
TPSA73.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.14
LogP ≤ 51.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2-bromo-4-cyanophenyl)-3-(3-methoxypropyl)thiourea
CID 107788686
1-(2-bromo-4-cyanophenyl)-3-(3-ethoxypropyl)thiourea
CID 107788685
N-(2-bromo-4-cyanophenyl)-2-cyanoacetamide
CID 107790761
ethyl 4-(2-bromo-4-cyanoanilino)-4-oxobutanoate
CID 63118915
5-amino-2-bromo-N-(2-bromo-4-cyanophenyl)benzamide
CID 115297136
3-bromo-4-(2,4-dibromoanilino)benzonitrile
CID 82797505
3-amino-N-(2-bromo-4-cyanophenyl)thiophene-2-carboxamide
CID 114002425
3-bromo-N-(2-bromo-4-cyanophenyl)-5-methylbenzamide
CID 104852225
3-bromo-4-(pyrrol-1-ylamino)benzonitrile
CID 82809934
2,5-dibromo-N-(2-bromo-4-cyanophenyl)benzamide
CID 114371240
N-(2-bromo-4-cyanophenyl)-4-hydroxybutanamide
CID 79200804
2-(2-bromo-4-cyanoanilino)acetamide
CID 82797706

Frequently Asked Questions

What is the IUPAC name of 1-amino-3-(2-bromo-4-cyanophenyl)thiourea?
The IUPAC name of 1-amino-3-(2-bromo-4-cyanophenyl)thiourea (CID 107791409) is 1-amino-3-(2-bromo-4-cyanophenyl)thiourea.
What is the SMILES notation for 1-amino-3-(2-bromo-4-cyanophenyl)thiourea?
The canonical SMILES for 1-amino-3-(2-bromo-4-cyanophenyl)thiourea is N#Cc1ccc(NC(=S)NN)c(Br)c1.
What is the InChIKey of 1-amino-3-(2-bromo-4-cyanophenyl)thiourea?
The InChIKey is GZDBCOFMUBPHGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrN4S/c9-6-3-5(4-10)1-2-7(6)12-8(14)13-11/h1-3H,11H2,(H2,12,13,14).
What are the key properties of 1-amino-3-(2-bromo-4-cyanophenyl)thiourea?
1-amino-3-(2-bromo-4-cyanophenyl)thiourea has a molecular weight of 271.14 g/mol, XLogP of 1.48, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-(2-bromo-4-cyanophenyl)thiourea is sourced from PubChem (CID 107791409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).