methyl N-[[(4-fluorophenyl)methyl-(methoxycarbonylcarbamoyl)amino]-methylsulfanylmethylidene]carbamate

C14H16FN3O5S — CID 69377015

IUPACmethyl N-[[(4-fluorophenyl)methyl-(methoxycarbonylcarbamoyl)amino]-methylsulfanylmethylidene]carbamate
SMILESCOC(=O)N=C(SC)N(Cc1ccc(F)cc1)C(=O)NC(=O)OC
InChIInChI=1S/C14H16FN3O5S/c1-22-13(20)16-11(19)18(12(24-3)17-14(21)23-2)8-9-4-6-10(15)7-5-9/h4-7H,8H2,1-3H3,(H,16,19,20)
InChIKeyDWJKLWBHYRLZLQ-UHFFFAOYSA-N
MW357.36 g/mol
LogP2.59
Rot. Bonds2

About methyl N-[[(4-fluorophenyl)methyl-(methoxycarbonylcarbamoyl)amino]-methylsulfanylmethylidene]carbamate

methyl N-[[(4-fluorophenyl)methyl-(methoxycarbonylcarbamoyl)amino]-methylsulfanylmethylidene]carbamate (PubChem CID 69377015) has the molecular formula C14H16FN3O5S and a molecular weight of 357.36 g/mol. Its IUPAC name is methyl N-[[(4-fluorophenyl)methyl-(methoxycarbonylcarbamoyl)amino]-methylsulfanylmethylidene]carbamate.

Molecular Properties

Compound Namemethyl N-[[(4-fluorophenyl)methyl-(methoxycarbonylcarbamoyl)amino]-methylsulfanylmethylidene]carbamate
PubChem CID69377015
Molecular FormulaC14H16FN3O5S
Molecular Weight357.36 g/mol
Exact Mass357.08
IUPAC Namemethyl N-[[(4-fluorophenyl)methyl-(methoxycarbonylcarbamoyl)amino]-methylsulfanylmethylidene]carbamate
SMILESCOC(=O)N=C(SC)N(Cc1ccc(F)cc1)C(=O)NC(=O)OC
InChIInChI=1S/C14H16FN3O5S/c1-22-13(20)16-11(19)18(12(24-3)17-14(21)23-2)8-9-4-6-10(15)7-5-9/h4-7H,8H2,1-3H3,(H,16,19,20)
InChIKeyDWJKLWBHYRLZLQ-UHFFFAOYSA-N
XLogP2.59
TPSA97.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.36
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

Methyl [5-(2-fluorophenyl)-1-methyl-4,5-dihydro-1H-imidazol-2-yl]carbamate
CID 23274821
6-(Ethylthio)-1-(2,4,5-trifluorobenzyl)-1,3,5-triazine-2,4(1H,3H)-dione
CID 164674745
3-[(4-Fluorophenyl)methyl]-1-[(4-methylphenyl)methyl]-6-methylsulfanyl-1,3,5-triazine-2,4-dione
CID 58295005
3-[(4-fluorophenyl)methyl]-6-methylsulfanyl-1H-1,3,5-triazine-2,4-dione
CID 59550686
methyl N-[1-ethyl-5-(2-fluorophenyl)-4,5-dihydroimidazol-2-yl]carbamate
CID 20352975
methyl N-[5-(3-fluorophenyl)-1-methyl-4,5-dihydroimidazol-2-yl]carbamate
CID 20353002
methyl N-[1-ethyl-5-(3-fluorophenyl)-4,5-dihydroimidazol-2-yl]carbamate
CID 20353097
methyl N-[1-ethyl-5-(4-fluorophenyl)-4,5-dihydroimidazol-2-yl]carbamate
CID 20353172
methyl N-[5-(4-fluorophenyl)-1-methyl-4,5-dihydroimidazol-2-yl]carbamate
CID 20353174
methyl (NZ)-N-[[(4-fluorophenyl)methylcarbamoylamino]-methylsulfanylmethylidene]carbamate
CID 59550693
methyl N'-[(4-fluorophenyl)methylcarbamoyl]carbamimidothioate
CID 59550715
6-(ethylthio)-1-(4-fluorbenzyl)-3-isopropyl-1,3,5-triazine-2,4(1H,3H)-dion
CID 67994499

Frequently Asked Questions

What is the IUPAC name of methyl N-[[(4-fluorophenyl)methyl-(methoxycarbonylcarbamoyl)amino]-methylsulfanylmethylidene]carbamate?
The IUPAC name of methyl N-[[(4-fluorophenyl)methyl-(methoxycarbonylcarbamoyl)amino]-methylsulfanylmethylidene]carbamate (CID 69377015) is methyl N-[[(4-fluorophenyl)methyl-(methoxycarbonylcarbamoyl)amino]-methylsulfanylmethylidene]carbamate.
What is the SMILES notation for methyl N-[[(4-fluorophenyl)methyl-(methoxycarbonylcarbamoyl)amino]-methylsulfanylmethylidene]carbamate?
The canonical SMILES for methyl N-[[(4-fluorophenyl)methyl-(methoxycarbonylcarbamoyl)amino]-methylsulfanylmethylidene]carbamate is COC(=O)N=C(SC)N(Cc1ccc(F)cc1)C(=O)NC(=O)OC.
What is the InChIKey of methyl N-[[(4-fluorophenyl)methyl-(methoxycarbonylcarbamoyl)amino]-methylsulfanylmethylidene]carbamate?
The InChIKey is DWJKLWBHYRLZLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FN3O5S/c1-22-13(20)16-11(19)18(12(24-3)17-14(21)23-2)8-9-4-6-10(15)7-5-9/h4-7H,8H2,1-3H3,(H,16,19,20).
What are the key properties of methyl N-[[(4-fluorophenyl)methyl-(methoxycarbonylcarbamoyl)amino]-methylsulfanylmethylidene]carbamate?
methyl N-[[(4-fluorophenyl)methyl-(methoxycarbonylcarbamoyl)amino]-methylsulfanylmethylidene]carbamate has a molecular weight of 357.36 g/mol, XLogP of 2.59, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[[(4-fluorophenyl)methyl-(methoxycarbonylcarbamoyl)amino]-methylsulfanylmethylidene]carbamate is sourced from PubChem (CID 69377015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).