1-[(3-chlorobenzoyl)amino]-3-(2,5-difluorophenyl)thiourea

C14H10ClF2N3OS — CID 51032085

IUPAC1-[(3-chlorobenzoyl)amino]-3-(2,5-difluorophenyl)thiourea
SMILESO=C(NNC(=S)Nc1cc(F)ccc1F)c1cccc(Cl)c1
InChIInChI=1S/C14H10ClF2N3OS/c15-9-3-1-2-8(6-9)13(21)19-20-14(22)18-12-7-10(16)4-5-11(12)17/h1-7H,(H,19,21)(H2,18,20,22)
InChIKeyGTMHEDSSWXSLFN-UHFFFAOYSA-N
MW341.77 g/mol
LogP3.25
Rot. Bonds2

About 1-[(3-chlorobenzoyl)amino]-3-(2,5-difluorophenyl)thiourea

1-[(3-chlorobenzoyl)amino]-3-(2,5-difluorophenyl)thiourea (PubChem CID 51032085) has the molecular formula C14H10ClF2N3OS and a molecular weight of 341.77 g/mol. Its IUPAC name is 1-[(3-chlorobenzoyl)amino]-3-(2,5-difluorophenyl)thiourea.

Molecular Properties

Compound Name1-[(3-chlorobenzoyl)amino]-3-(2,5-difluorophenyl)thiourea
PubChem CID51032085
Molecular FormulaC14H10ClF2N3OS
Molecular Weight341.77 g/mol
Exact Mass341.02
IUPAC Name1-[(3-chlorobenzoyl)amino]-3-(2,5-difluorophenyl)thiourea
SMILESO=C(NNC(=S)Nc1cc(F)ccc1F)c1cccc(Cl)c1
InChIInChI=1S/C14H10ClF2N3OS/c15-9-3-1-2-8(6-9)13(21)19-20-14(22)18-12-7-10(16)4-5-11(12)17/h1-7H,(H,19,21)(H2,18,20,22)
InChIKeyGTMHEDSSWXSLFN-UHFFFAOYSA-N
XLogP3.25
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.77
LogP ≤ 53.25
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

N-(((2-Chlorophenyl)amino)thioxomethyl)benzamide
CID 692093
N-(((4-Chlorophenyl)amino)thioxomethyl)benzamide
CID 701011
1-Benzoyl-4-phenyl-3-thiosemicarbazide
CID 735919
1-Benzamido-3-(4-chlorophenyl)thiourea
CID 5202474
1-[(2-Chlorobenzoyl)amino]-3-(2-chlorophenyl)thiourea
CID 24819610
N-(((3-Chlorophenyl)amino)thioxomethyl)benzamide
CID 909200
N-({[(3-chlorophenyl)amino]thioxomethyl}amino)benzamide
CID 24819125
N-(3-chlorophenyl)-2-(phenylacetyl)hydrazinecarboxamide
CID 841948
N-(((4-chlorophenyl)carbamothioyl)amino)-2-phenylacetamide
CID 848934
3-chloro-N-(phenylcarbamothioyl)benzamide
CID 1227594
2-[(2-methylphenyl)carbonyl]-N-[3-(trifluoromethyl)phenyl]hydrazinecarbothioamide
CID 1921880
1-[[(2-Chlorophenyl)-oxomethyl]amino]-3-[3-(trifluoromethyl)phenyl]thiourea
CID 1926033

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chlorobenzoyl)amino]-3-(2,5-difluorophenyl)thiourea?
The IUPAC name of 1-[(3-chlorobenzoyl)amino]-3-(2,5-difluorophenyl)thiourea (CID 51032085) is 1-[(3-chlorobenzoyl)amino]-3-(2,5-difluorophenyl)thiourea.
What is the SMILES notation for 1-[(3-chlorobenzoyl)amino]-3-(2,5-difluorophenyl)thiourea?
The canonical SMILES for 1-[(3-chlorobenzoyl)amino]-3-(2,5-difluorophenyl)thiourea is O=C(NNC(=S)Nc1cc(F)ccc1F)c1cccc(Cl)c1.
What is the InChIKey of 1-[(3-chlorobenzoyl)amino]-3-(2,5-difluorophenyl)thiourea?
The InChIKey is GTMHEDSSWXSLFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClF2N3OS/c15-9-3-1-2-8(6-9)13(21)19-20-14(22)18-12-7-10(16)4-5-11(12)17/h1-7H,(H,19,21)(H2,18,20,22).
What are the key properties of 1-[(3-chlorobenzoyl)amino]-3-(2,5-difluorophenyl)thiourea?
1-[(3-chlorobenzoyl)amino]-3-(2,5-difluorophenyl)thiourea has a molecular weight of 341.77 g/mol, XLogP of 3.25, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chlorobenzoyl)amino]-3-(2,5-difluorophenyl)thiourea is sourced from PubChem (CID 51032085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).