1-amino-3-(2-bromo-6-chloro-4-fluorophenyl)thiourea

C7H6BrClFN3S — CID 107613607

IUPAC1-amino-3-(2-bromo-6-chloro-4-fluorophenyl)thiourea
SMILESNNC(=S)Nc1c(Cl)cc(F)cc1Br
InChIInChI=1S/C7H6BrClFN3S/c8-4-1-3(10)2-5(9)6(4)12-7(14)13-11/h1-2H,11H2,(H2,12,13,14)
InChIKeyCZOGRWHWKUNJMA-UHFFFAOYSA-N
MW298.57 g/mol
LogP2.40
Rot. Bonds1

About 1-amino-3-(2-bromo-6-chloro-4-fluorophenyl)thiourea

1-amino-3-(2-bromo-6-chloro-4-fluorophenyl)thiourea (PubChem CID 107613607) has the molecular formula C7H6BrClFN3S and a molecular weight of 298.57 g/mol. Its IUPAC name is 1-amino-3-(2-bromo-6-chloro-4-fluorophenyl)thiourea.

Molecular Properties

Compound Name1-amino-3-(2-bromo-6-chloro-4-fluorophenyl)thiourea
PubChem CID107613607
Molecular FormulaC7H6BrClFN3S
Molecular Weight298.57 g/mol
Exact Mass296.91
IUPAC Name1-amino-3-(2-bromo-6-chloro-4-fluorophenyl)thiourea
SMILESNNC(=S)Nc1c(Cl)cc(F)cc1Br
InChIInChI=1S/C7H6BrClFN3S/c8-4-1-3(10)2-5(9)6(4)12-7(14)13-11/h1-2H,11H2,(H2,12,13,14)
InChIKeyCZOGRWHWKUNJMA-UHFFFAOYSA-N
XLogP2.40
TPSA50.08 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.57
LogP ≤ 52.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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

N-(2,6-dibromo-4-fluorophenyl)-1-hydrazinecarbothioamide
CID 2730136
4-(2-Bromo-4,6-difluorophenyl)thiosemicarbazide
CID 2730141
1-Amino-3-(2-chloro-4-fluorophenyl)thiourea
CID 29080312
4-(2-Chloro-6-fluorophenyl)thiosemicarbazide
CID 51000182
1-Amino-3-(2,6-dichloro-4-fluorophenyl)thiourea
CID 83077833
1-Amino-3-(2-chloro-4,6-difluorophenyl)thiourea
CID 83087667
(2-Bromo-6-chloro-4-fluorophenyl)urea
CID 103578342
1-Amino-3-(2-chloro-5-fluorophenyl)thiourea
CID 107529029
1-Amino-3-(2-bromo-6-fluorophenyl)thiourea
CID 107601108
(2-Bromo-6-chloro-4-fluorophenyl)thiourea
CID 107610822
1-(2-Bromo-6-chloro-4-fluorophenyl)-3-propan-2-ylthiourea
CID 107610824
1-(2-Bromo-6-chloro-4-fluorophenyl)-3-cyclopentylthiourea
CID 107610825

Frequently Asked Questions

What is the IUPAC name of 1-amino-3-(2-bromo-6-chloro-4-fluorophenyl)thiourea?
The IUPAC name of 1-amino-3-(2-bromo-6-chloro-4-fluorophenyl)thiourea (CID 107613607) is 1-amino-3-(2-bromo-6-chloro-4-fluorophenyl)thiourea.
What is the SMILES notation for 1-amino-3-(2-bromo-6-chloro-4-fluorophenyl)thiourea?
The canonical SMILES for 1-amino-3-(2-bromo-6-chloro-4-fluorophenyl)thiourea is NNC(=S)Nc1c(Cl)cc(F)cc1Br.
What is the InChIKey of 1-amino-3-(2-bromo-6-chloro-4-fluorophenyl)thiourea?
The InChIKey is CZOGRWHWKUNJMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6BrClFN3S/c8-4-1-3(10)2-5(9)6(4)12-7(14)13-11/h1-2H,11H2,(H2,12,13,14).
What are the key properties of 1-amino-3-(2-bromo-6-chloro-4-fluorophenyl)thiourea?
1-amino-3-(2-bromo-6-chloro-4-fluorophenyl)thiourea has a molecular weight of 298.57 g/mol, XLogP of 2.40, 1 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-(2-bromo-6-chloro-4-fluorophenyl)thiourea is sourced from PubChem (CID 107613607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).