methyl N'-[(4-fluorophenyl)methylcarbamoyl]carbamimidothioate

C10H12FN3OS — CID 70331561

IUPACmethyl N'-[(4-fluorophenyl)methylcarbamoyl]carbamimidothioate
SMILESCSC(N)=NC(=O)NCc1ccc(F)cc1
InChIInChI=1S/C10H12FN3OS/c1-16-9(12)14-10(15)13-6-7-2-4-8(11)5-3-7/h2-5H,6H2,1H3,(H3,12,13,14,15)
InChIKeyXVCIMBLGGPNLIG-UHFFFAOYSA-N
MW241.29 g/mol
LogP1.71
Rot. Bonds2

About methyl N'-[(4-fluorophenyl)methylcarbamoyl]carbamimidothioate

methyl N'-[(4-fluorophenyl)methylcarbamoyl]carbamimidothioate (PubChem CID 70331561) has the molecular formula C10H12FN3OS and a molecular weight of 241.29 g/mol. Its IUPAC name is methyl N'-[(4-fluorophenyl)methylcarbamoyl]carbamimidothioate.

Molecular Properties

Compound Namemethyl N'-[(4-fluorophenyl)methylcarbamoyl]carbamimidothioate
PubChem CID70331561
Molecular FormulaC10H12FN3OS
Molecular Weight241.29 g/mol
Exact Mass241.07
IUPAC Namemethyl N'-[(4-fluorophenyl)methylcarbamoyl]carbamimidothioate
SMILESCSC(N)=NC(=O)NCc1ccc(F)cc1
InChIInChI=1S/C10H12FN3OS/c1-16-9(12)14-10(15)13-6-7-2-4-8(11)5-3-7/h2-5H,6H2,1H3,(H3,12,13,14,15)
InChIKeyXVCIMBLGGPNLIG-UHFFFAOYSA-N
XLogP1.71
TPSA67.48 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Benzylurea
CID 10853
N-(4-fluorobenzyl)-5-methyl-4,5-dihydro-1,3-thiazol-2-amine
CID 2997276
4-amino-2-(4-fluorophenyl)-2,5-dihydro-1H-1,3,5-triazin-6-one
CID 118577456
4-Ethylimino-6-(4-fluorophenyl)-1,3,5-triazinan-2-one
CID 136728217
4-Methylsulfanyl-6-phenyl-1,3,5-triazin-2-ol
CID 15961
4-Fluorobenzylurea
CID 2737289
Urea, (2,6-difluorobenzyl)-
CID 205282
1-(5-Amino-3-phenyl-3H-[1,2,4]thiadiazol-2-yl)-ethanone
CID 652468
N-(sec-butyl)-N'-(2-fluorobenzyl)urea
CID 2949724
5-(Benzylamino)-2-methyl-1,2,4-thiadiazol-3-one
CID 24745723
2-Benzyl-5-(benzylamino)-1,2,4-thiadiazol-3-one
CID 44452662
[(2-Fluorophenyl)methyl]urea
CID 1471973

Frequently Asked Questions

What is the IUPAC name of methyl N'-[(4-fluorophenyl)methylcarbamoyl]carbamimidothioate?
The IUPAC name of methyl N'-[(4-fluorophenyl)methylcarbamoyl]carbamimidothioate (CID 70331561) is methyl N'-[(4-fluorophenyl)methylcarbamoyl]carbamimidothioate.
What is the SMILES notation for methyl N'-[(4-fluorophenyl)methylcarbamoyl]carbamimidothioate?
The canonical SMILES for methyl N'-[(4-fluorophenyl)methylcarbamoyl]carbamimidothioate is CSC(N)=NC(=O)NCc1ccc(F)cc1.
What is the InChIKey of methyl N'-[(4-fluorophenyl)methylcarbamoyl]carbamimidothioate?
The InChIKey is XVCIMBLGGPNLIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12FN3OS/c1-16-9(12)14-10(15)13-6-7-2-4-8(11)5-3-7/h2-5H,6H2,1H3,(H3,12,13,14,15).
What are the key properties of methyl N'-[(4-fluorophenyl)methylcarbamoyl]carbamimidothioate?
methyl N'-[(4-fluorophenyl)methylcarbamoyl]carbamimidothioate has a molecular weight of 241.29 g/mol, XLogP of 1.71, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N'-[(4-fluorophenyl)methylcarbamoyl]carbamimidothioate is sourced from PubChem (CID 70331561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).