1-[(2-chlorobenzoyl)amino]-3-(4-fluorophenyl)thiourea

C14H11ClFN3OS — CID 2796727

IUPAC1-[(2-chlorobenzoyl)amino]-3-(4-fluorophenyl)thiourea
SMILESO=C(NNC(=S)Nc1ccc(F)cc1)c1ccccc1Cl
InChIInChI=1S/C14H11ClFN3OS/c15-12-4-2-1-3-11(12)13(20)18-19-14(21)17-10-7-5-9(16)6-8-10/h1-8H,(H,18,20)(H2,17,19,21)
InChIKeyMPPKSGHRQXQDSK-UHFFFAOYSA-N
MW323.78 g/mol
LogP3.11
Rot. Bonds2

About 1-[(2-chlorobenzoyl)amino]-3-(4-fluorophenyl)thiourea

1-[(2-chlorobenzoyl)amino]-3-(4-fluorophenyl)thiourea (PubChem CID 2796727) has the molecular formula C14H11ClFN3OS and a molecular weight of 323.78 g/mol. Its IUPAC name is 1-[(2-chlorobenzoyl)amino]-3-(4-fluorophenyl)thiourea.

Molecular Properties

Compound Name1-[(2-chlorobenzoyl)amino]-3-(4-fluorophenyl)thiourea
PubChem CID2796727
Molecular FormulaC14H11ClFN3OS
Molecular Weight323.78 g/mol
Exact Mass323.03
IUPAC Name1-[(2-chlorobenzoyl)amino]-3-(4-fluorophenyl)thiourea
SMILESO=C(NNC(=S)Nc1ccc(F)cc1)c1ccccc1Cl
InChIInChI=1S/C14H11ClFN3OS/c15-12-4-2-1-3-11(12)13(20)18-19-14(21)17-10-7-5-9(16)6-8-10/h1-8H,(H,18,20)(H2,17,19,21)
InChIKeyMPPKSGHRQXQDSK-UHFFFAOYSA-N
XLogP3.11
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.78
LogP ≤ 53.11
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
N-(3-chloro-4-methylphenyl)-2-(3-nitrobenzoyl)hydrazine-1-carbothioamide
CID 3486183
1-Benzamido-3-(4-chlorophenyl)thiourea
CID 5202474
N-[(3-chloro-2-methylphenyl)carbamothioyl]benzamide
CID 708499
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

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chlorobenzoyl)amino]-3-(4-fluorophenyl)thiourea?
The IUPAC name of 1-[(2-chlorobenzoyl)amino]-3-(4-fluorophenyl)thiourea (CID 2796727) is 1-[(2-chlorobenzoyl)amino]-3-(4-fluorophenyl)thiourea.
What is the SMILES notation for 1-[(2-chlorobenzoyl)amino]-3-(4-fluorophenyl)thiourea?
The canonical SMILES for 1-[(2-chlorobenzoyl)amino]-3-(4-fluorophenyl)thiourea is O=C(NNC(=S)Nc1ccc(F)cc1)c1ccccc1Cl.
What is the InChIKey of 1-[(2-chlorobenzoyl)amino]-3-(4-fluorophenyl)thiourea?
The InChIKey is MPPKSGHRQXQDSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClFN3OS/c15-12-4-2-1-3-11(12)13(20)18-19-14(21)17-10-7-5-9(16)6-8-10/h1-8H,(H,18,20)(H2,17,19,21).
What are the key properties of 1-[(2-chlorobenzoyl)amino]-3-(4-fluorophenyl)thiourea?
1-[(2-chlorobenzoyl)amino]-3-(4-fluorophenyl)thiourea has a molecular weight of 323.78 g/mol, XLogP of 3.11, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chlorobenzoyl)amino]-3-(4-fluorophenyl)thiourea is sourced from PubChem (CID 2796727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).