1-[(4-chloro-2-nitrobenzoyl)amino]-3-[(4-fluorophenyl)methyl]thiourea

C15H12ClFN4O3S — CID 8941766

IUPAC1-[(4-chloro-2-nitrobenzoyl)amino]-3-[(4-fluorophenyl)methyl]thiourea
SMILESO=C(NNC(=S)NCc1ccc(F)cc1)c1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C15H12ClFN4O3S/c16-10-3-6-12(13(7-10)21(23)24)14(22)19-20-15(25)18-8-9-1-4-11(17)5-2-9/h1-7H,8H2,(H,19,22)(H2,18,20,25)
InChIKeyNURHHPOGWAWKQE-UHFFFAOYSA-N
MW382.80 g/mol
LogP2.70
Rot. Bonds4

About 1-[(4-chloro-2-nitrobenzoyl)amino]-3-[(4-fluorophenyl)methyl]thiourea

1-[(4-chloro-2-nitrobenzoyl)amino]-3-[(4-fluorophenyl)methyl]thiourea (PubChem CID 8941766) has the molecular formula C15H12ClFN4O3S and a molecular weight of 382.80 g/mol. Its IUPAC name is 1-[(4-chloro-2-nitrobenzoyl)amino]-3-[(4-fluorophenyl)methyl]thiourea.

Molecular Properties

Compound Name1-[(4-chloro-2-nitrobenzoyl)amino]-3-[(4-fluorophenyl)methyl]thiourea
PubChem CID8941766
Molecular FormulaC15H12ClFN4O3S
Molecular Weight382.80 g/mol
Exact Mass382.03
IUPAC Name1-[(4-chloro-2-nitrobenzoyl)amino]-3-[(4-fluorophenyl)methyl]thiourea
SMILESO=C(NNC(=S)NCc1ccc(F)cc1)c1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C15H12ClFN4O3S/c16-10-3-6-12(13(7-10)21(23)24)14(22)19-20-15(25)18-8-9-1-4-11(17)5-2-9/h1-7H,8H2,(H,19,22)(H2,18,20,25)
InChIKeyNURHHPOGWAWKQE-UHFFFAOYSA-N
XLogP2.70
TPSA96.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.80
LogP ≤ 52.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', '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-[(5-chloro-2-nitrobenzoyl)amino]-3-[(4-fluorophenyl)methyl]thiourea
CID 8941907
4-chloro-N-[(3-fluoro-4-methylphenyl)methyl]-2-nitrobenzamide
CID 25316318
1-[(4-chloro-2-fluorobenzoyl)amino]-3-[(4-methoxyphenyl)methyl]thiourea
CID 9086011
4-chloro-N-[[4-(difluoromethoxy)phenyl]methyl]-2-nitrobenzamide
CID 42006811
4-chloro-N-[[4-(methylsulfamoylmethyl)phenyl]methyl]-2-nitrobenzamide
CID 38122888
N'-(4-chloro-2-nitrobenzoyl)-1H-indole-3-carbohydrazide
CID 30145216
1-[(5-bromo-2-hydroxybenzoyl)amino]-3-[(4-fluorophenyl)methyl]thiourea
CID 1295683
N'-(4-chloro-2-nitrobenzoyl)-3-(4-fluorophenyl)imidazole-4-carbohydrazide
CID 9418559
4-chloro-N-[[1-(4-fluorophenyl)cyclopentyl]methyl]-2-nitrobenzamide
CID 60555753
[1-[(4-chlorophenyl)methylamino]-1-oxopropan-2-yl] 4-chloro-2-nitrobenzoate
CID 18148905
4-chloro-N-[4-[[4-[(4-chloro-2-nitrobenzoyl)amino]phenyl]methyl]phenyl]-2-nitrobenzamide
CID 4162132
4-chloro-N-[3-[2-[(4-fluorophenyl)methylcarbamothioyl]hydrazinyl]-3-oxopropyl]benzamide
CID 8942228

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chloro-2-nitrobenzoyl)amino]-3-[(4-fluorophenyl)methyl]thiourea?
The IUPAC name of 1-[(4-chloro-2-nitrobenzoyl)amino]-3-[(4-fluorophenyl)methyl]thiourea (CID 8941766) is 1-[(4-chloro-2-nitrobenzoyl)amino]-3-[(4-fluorophenyl)methyl]thiourea.
What is the SMILES notation for 1-[(4-chloro-2-nitrobenzoyl)amino]-3-[(4-fluorophenyl)methyl]thiourea?
The canonical SMILES for 1-[(4-chloro-2-nitrobenzoyl)amino]-3-[(4-fluorophenyl)methyl]thiourea is O=C(NNC(=S)NCc1ccc(F)cc1)c1ccc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of 1-[(4-chloro-2-nitrobenzoyl)amino]-3-[(4-fluorophenyl)methyl]thiourea?
The InChIKey is NURHHPOGWAWKQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClFN4O3S/c16-10-3-6-12(13(7-10)21(23)24)14(22)19-20-15(25)18-8-9-1-4-11(17)5-2-9/h1-7H,8H2,(H,19,22)(H2,18,20,25).
What are the key properties of 1-[(4-chloro-2-nitrobenzoyl)amino]-3-[(4-fluorophenyl)methyl]thiourea?
1-[(4-chloro-2-nitrobenzoyl)amino]-3-[(4-fluorophenyl)methyl]thiourea has a molecular weight of 382.80 g/mol, XLogP of 2.70, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chloro-2-nitrobenzoyl)amino]-3-[(4-fluorophenyl)methyl]thiourea is sourced from PubChem (CID 8941766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).