1-[(5-bromo-2-fluorobenzoyl)amino]-3-(4-propan-2-ylphenyl)thiourea

C17H17BrFN3OS — CID 9157687

IUPAC1-[(5-bromo-2-fluorobenzoyl)amino]-3-(4-propan-2-ylphenyl)thiourea
SMILESCC(C)c1ccc(NC(=S)NNC(=O)c2cc(Br)ccc2F)cc1
InChIInChI=1S/C17H17BrFN3OS/c1-10(2)11-3-6-13(7-4-11)20-17(24)22-21-16(23)14-9-12(18)5-8-15(14)19/h3-10H,1-2H3,(H,21,23)(H2,20,22,24)
InChIKeyABWNTTDEDCYUBW-UHFFFAOYSA-N
MW410.31 g/mol
LogP4.34
Rot. Bonds3

About 1-[(5-bromo-2-fluorobenzoyl)amino]-3-(4-propan-2-ylphenyl)thiourea

1-[(5-bromo-2-fluorobenzoyl)amino]-3-(4-propan-2-ylphenyl)thiourea (PubChem CID 9157687) has the molecular formula C17H17BrFN3OS and a molecular weight of 410.31 g/mol. Its IUPAC name is 1-[(5-bromo-2-fluorobenzoyl)amino]-3-(4-propan-2-ylphenyl)thiourea.

Molecular Properties

Compound Name1-[(5-bromo-2-fluorobenzoyl)amino]-3-(4-propan-2-ylphenyl)thiourea
PubChem CID9157687
Molecular FormulaC17H17BrFN3OS
Molecular Weight410.31 g/mol
Exact Mass409.03
IUPAC Name1-[(5-bromo-2-fluorobenzoyl)amino]-3-(4-propan-2-ylphenyl)thiourea
SMILESCC(C)c1ccc(NC(=S)NNC(=O)c2cc(Br)ccc2F)cc1
InChIInChI=1S/C17H17BrFN3OS/c1-10(2)11-3-6-13(7-4-11)20-17(24)22-21-16(23)14-9-12(18)5-8-15(14)19/h3-10H,1-2H3,(H,21,23)(H2,20,22,24)
InChIKeyABWNTTDEDCYUBW-UHFFFAOYSA-N
XLogP4.34
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.31
LogP ≤ 54.34
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

2-(3-Bromobenzoyl)-N-phenylhydrazinecarbothioamide
CID 1250783
1-Benzoyl-4-(4-bromophenyl)thiosemicarbazide
CID 11462223
2-(4-(tert-Butyl)benzoyl)-N-phenylhydrazinecarbothioamide
CID 716888
Methyl {4-[({2-[(2-bromophenyl)carbonyl]hydrazinyl}carbonothioyl)amino]phenyl}acetate
CID 2020767
2-(3-bromobenzoyl)-N-1-naphthylhydrazinecarbothioamide
CID 1381359
2-(3-bromobenzoyl)-N-(o-tolyl)hydrazinecarbothioamide
CID 1534754
2-(2-bromobenzoyl)-N-(3-methylphenyl)hydrazinecarbothioamide
CID 2207027
N-(4-bromophenyl)-2-[(2-bromophenyl)carbonyl]hydrazinecarbothioamide
CID 24819126
2-Benzoyl-N-(4-fluorophenyl)hydrazinecarbothioamide
CID 832901
1-[(4-Fluorobenzoyl)amino]-3-phenylthiourea
CID 2344564
2-(3-fluorobenzoyl)-N-phenylhydrazinecarbothioamide
CID 1252092
1-Benzamido-3-(2-fluorophenyl)thiourea
CID 8658347

Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromo-2-fluorobenzoyl)amino]-3-(4-propan-2-ylphenyl)thiourea?
The IUPAC name of 1-[(5-bromo-2-fluorobenzoyl)amino]-3-(4-propan-2-ylphenyl)thiourea (CID 9157687) is 1-[(5-bromo-2-fluorobenzoyl)amino]-3-(4-propan-2-ylphenyl)thiourea.
What is the SMILES notation for 1-[(5-bromo-2-fluorobenzoyl)amino]-3-(4-propan-2-ylphenyl)thiourea?
The canonical SMILES for 1-[(5-bromo-2-fluorobenzoyl)amino]-3-(4-propan-2-ylphenyl)thiourea is CC(C)c1ccc(NC(=S)NNC(=O)c2cc(Br)ccc2F)cc1.
What is the InChIKey of 1-[(5-bromo-2-fluorobenzoyl)amino]-3-(4-propan-2-ylphenyl)thiourea?
The InChIKey is ABWNTTDEDCYUBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrFN3OS/c1-10(2)11-3-6-13(7-4-11)20-17(24)22-21-16(23)14-9-12(18)5-8-15(14)19/h3-10H,1-2H3,(H,21,23)(H2,20,22,24).
What are the key properties of 1-[(5-bromo-2-fluorobenzoyl)amino]-3-(4-propan-2-ylphenyl)thiourea?
1-[(5-bromo-2-fluorobenzoyl)amino]-3-(4-propan-2-ylphenyl)thiourea has a molecular weight of 410.31 g/mol, XLogP of 4.34, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromo-2-fluorobenzoyl)amino]-3-(4-propan-2-ylphenyl)thiourea is sourced from PubChem (CID 9157687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).