(3-chlorophenyl)methyl N'-[(4-fluorobenzoyl)amino]carbamimidothioate

C15H13ClFN3OS — CID 11820961

IUPAC(3-chlorophenyl)methyl N'-[(4-fluorobenzoyl)amino]carbamimidothioate
SMILESN/C(=N\NC(=O)c1ccc(F)cc1)SCc1cccc(Cl)c1
InChIInChI=1S/C15H13ClFN3OS/c16-12-3-1-2-10(8-12)9-22-15(18)20-19-14(21)11-4-6-13(17)7-5-11/h1-8H,9H2,(H2,18,20)(H,19,21)
InChIKeySMWVXXLRHXJBAS-UHFFFAOYSA-N
MW337.81 g/mol
LogP3.37
Rot. Bonds4

About (3-chlorophenyl)methyl N'-[(4-fluorobenzoyl)amino]carbamimidothioate

(3-chlorophenyl)methyl N'-[(4-fluorobenzoyl)amino]carbamimidothioate (PubChem CID 11820961) has the molecular formula C15H13ClFN3OS and a molecular weight of 337.81 g/mol. Its IUPAC name is (3-chlorophenyl)methyl N'-[(4-fluorobenzoyl)amino]carbamimidothioate.

Molecular Properties

Compound Name(3-chlorophenyl)methyl N'-[(4-fluorobenzoyl)amino]carbamimidothioate
PubChem CID11820961
Molecular FormulaC15H13ClFN3OS
Molecular Weight337.81 g/mol
Exact Mass337.05
IUPAC Name(3-chlorophenyl)methyl N'-[(4-fluorobenzoyl)amino]carbamimidothioate
SMILESN/C(=N\NC(=O)c1ccc(F)cc1)SCc1cccc(Cl)c1
InChIInChI=1S/C15H13ClFN3OS/c16-12-3-1-2-10(8-12)9-22-15(18)20-19-14(21)11-4-6-13(17)7-5-11/h1-8H,9H2,(H2,18,20)(H,19,21)
InChIKeySMWVXXLRHXJBAS-UHFFFAOYSA-N
XLogP3.37
TPSA67.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.81
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(3-chlorophenyl)methylsulfanyl]-N-[(Z)-1-(4-fluorophenyl)ethylideneamino]acetamide
CID 94837778
prop-2-enyl N'-[(4-chlorobenzoyl)amino]carbamimidothioate
CID 11820948
(3-chlorophenyl)methyl N'-propan-2-ylcarbamimidothioate
CID 9357954
1-chloro-3-[(4-fluorophenyl)sulfanylmethyl]benzene
CID 91655656
N-(1-aminoethylideneamino)-4-fluorobenzamide
CID 86065871
(3-chlorophenyl)methyl N'-[(E)-benzylideneamino]carbamimidothioate
CID 71591151
N-[(2S)-1-[(3-chlorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide
CID 7997570
N-[1-[2-(3-chlorophenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide
CID 55361205
4-fluoro-N-(1-phenylpropan-2-ylideneamino)benzamide
CID 847534
4-fluoro-N-[(2-nitroso-1-phenylethylidene)amino]benzamide
CID 91509207
3-chloro-N-(1,3-dichloropropan-2-ylideneamino)benzamide
CID 46741785
N-[1-(3-chlorophenyl)propylideneamino]-4-methylbenzamide
CID 3271296

Frequently Asked Questions

What is the IUPAC name of (3-chlorophenyl)methyl N'-[(4-fluorobenzoyl)amino]carbamimidothioate?
The IUPAC name of (3-chlorophenyl)methyl N'-[(4-fluorobenzoyl)amino]carbamimidothioate (CID 11820961) is (3-chlorophenyl)methyl N'-[(4-fluorobenzoyl)amino]carbamimidothioate.
What is the SMILES notation for (3-chlorophenyl)methyl N'-[(4-fluorobenzoyl)amino]carbamimidothioate?
The canonical SMILES for (3-chlorophenyl)methyl N'-[(4-fluorobenzoyl)amino]carbamimidothioate is N/C(=N\NC(=O)c1ccc(F)cc1)SCc1cccc(Cl)c1.
What is the InChIKey of (3-chlorophenyl)methyl N'-[(4-fluorobenzoyl)amino]carbamimidothioate?
The InChIKey is SMWVXXLRHXJBAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClFN3OS/c16-12-3-1-2-10(8-12)9-22-15(18)20-19-14(21)11-4-6-13(17)7-5-11/h1-8H,9H2,(H2,18,20)(H,19,21).
What are the key properties of (3-chlorophenyl)methyl N'-[(4-fluorobenzoyl)amino]carbamimidothioate?
(3-chlorophenyl)methyl N'-[(4-fluorobenzoyl)amino]carbamimidothioate has a molecular weight of 337.81 g/mol, XLogP of 3.37, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chlorophenyl)methyl N'-[(4-fluorobenzoyl)amino]carbamimidothioate is sourced from PubChem (CID 11820961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).