methyl (NZ)-N-[[(4-fluorophenyl)methylcarbamoylamino]-methylsulfanylmethylidene]carbamate

C12H14FN3O3S — CID 59550693

IUPACmethyl (NZ)-N-[[(4-fluorophenyl)methylcarbamoylamino]-methylsulfanylmethylidene]carbamate
SMILESCOC(=O)/N=C(/NC(=O)NCc1ccc(F)cc1)SC
InChIInChI=1S/C12H14FN3O3S/c1-19-12(18)16-11(20-2)15-10(17)14-7-8-3-5-9(13)6-4-8/h3-6H,7H2,1-2H3,(H2,14,15,16,17,18)
InChIKeyPODLXEWEUSTVIT-UHFFFAOYSA-N
MW299.33 g/mol
LogP2.11
Rot. Bonds2

About methyl (NZ)-N-[[(4-fluorophenyl)methylcarbamoylamino]-methylsulfanylmethylidene]carbamate

methyl (NZ)-N-[[(4-fluorophenyl)methylcarbamoylamino]-methylsulfanylmethylidene]carbamate (PubChem CID 59550693) has the molecular formula C12H14FN3O3S and a molecular weight of 299.33 g/mol. Its IUPAC name is methyl (NZ)-N-[[(4-fluorophenyl)methylcarbamoylamino]-methylsulfanylmethylidene]carbamate.

Molecular Properties

Compound Namemethyl (NZ)-N-[[(4-fluorophenyl)methylcarbamoylamino]-methylsulfanylmethylidene]carbamate
PubChem CID59550693
Molecular FormulaC12H14FN3O3S
Molecular Weight299.33 g/mol
Exact Mass299.07
IUPAC Namemethyl (NZ)-N-[[(4-fluorophenyl)methylcarbamoylamino]-methylsulfanylmethylidene]carbamate
SMILESCOC(=O)/N=C(/NC(=O)NCc1ccc(F)cc1)SC
InChIInChI=1S/C12H14FN3O3S/c1-19-12(18)16-11(20-2)15-10(17)14-7-8-3-5-9(13)6-4-8/h3-6H,7H2,1-2H3,(H2,14,15,16,17,18)
InChIKeyPODLXEWEUSTVIT-UHFFFAOYSA-N
XLogP2.11
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

4-amino-2-(4-fluorophenyl)-2,5-dihydro-1H-1,3,5-triazin-6-one
CID 118577456
6-(Ethylthio)-1-(2,4,5-trifluorobenzyl)-1,3,5-triazine-2,4(1H,3H)-dione
CID 164674745
3-[(4-fluorophenyl)methyl]-6-methylsulfanyl-1H-1,3,5-triazine-2,4-dione
CID 59550686
methyl N-[N-[2-(4-fluorophenyl)ethyl]-C-methylsulfanylcarbonimidoyl]carbamate
CID 154710616
((4-Fluoro-phenyl)-methoxycarbonylamino-methyl)-carbamic acid methyl ester
CID 2268715
1-[4-[(3-Fluorophenyl)methyl]-5-oxo-1,3,4-thiadiazol-2-yl]-1,3-dimethylurea
CID 13466299
1-(Diaminomethylidene)-3-[(2-fluorophenyl)methyl]urea
CID 19360544
1-(Diaminomethylidene)-3-[(3-fluorophenyl)methyl]urea
CID 19360571
methyl N'-[(4-fluorophenyl)methylcarbamoyl]carbamimidothioate
CID 59550715
5-Amino-2-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-3-one
CID 66888988
methyl N-[[(4-fluorophenyl)methyl-(methoxycarbonylcarbamoyl)amino]-methylsulfanylmethylidene]carbamate
CID 69377015
Methyl N-({[(4-fluorobenzen-1-yl)methyl]amino}carbonyl)-carbamimidothioate
CID 70331561

Frequently Asked Questions

What is the IUPAC name of methyl (NZ)-N-[[(4-fluorophenyl)methylcarbamoylamino]-methylsulfanylmethylidene]carbamate?
The IUPAC name of methyl (NZ)-N-[[(4-fluorophenyl)methylcarbamoylamino]-methylsulfanylmethylidene]carbamate (CID 59550693) is methyl (NZ)-N-[[(4-fluorophenyl)methylcarbamoylamino]-methylsulfanylmethylidene]carbamate.
What is the SMILES notation for methyl (NZ)-N-[[(4-fluorophenyl)methylcarbamoylamino]-methylsulfanylmethylidene]carbamate?
The canonical SMILES for methyl (NZ)-N-[[(4-fluorophenyl)methylcarbamoylamino]-methylsulfanylmethylidene]carbamate is COC(=O)/N=C(/NC(=O)NCc1ccc(F)cc1)SC.
What is the InChIKey of methyl (NZ)-N-[[(4-fluorophenyl)methylcarbamoylamino]-methylsulfanylmethylidene]carbamate?
The InChIKey is PODLXEWEUSTVIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FN3O3S/c1-19-12(18)16-11(20-2)15-10(17)14-7-8-3-5-9(13)6-4-8/h3-6H,7H2,1-2H3,(H2,14,15,16,17,18).
What are the key properties of methyl (NZ)-N-[[(4-fluorophenyl)methylcarbamoylamino]-methylsulfanylmethylidene]carbamate?
methyl (NZ)-N-[[(4-fluorophenyl)methylcarbamoylamino]-methylsulfanylmethylidene]carbamate has a molecular weight of 299.33 g/mol, XLogP of 2.11, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (NZ)-N-[[(4-fluorophenyl)methylcarbamoylamino]-methylsulfanylmethylidene]carbamate is sourced from PubChem (CID 59550693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).