1-carbamoyl-1-[(4-fluorophenyl)methyl]-3-(1-methylsulfanylethenyl)urea

C12H14FN3O2S — CID 89185035

IUPAC1-carbamoyl-1-[(4-fluorophenyl)methyl]-3-(1-methylsulfanylethenyl)urea
SMILESC=C(NC(=O)N(Cc1ccc(F)cc1)C(N)=O)SC
InChIInChI=1S/C12H14FN3O2S/c1-8(19-2)15-12(18)16(11(14)17)7-9-3-5-10(13)6-4-9/h3-6H,1,7H2,2H3,(H2,14,17)(H,15,18)
InChIKeyZZXRDZGTGAIPOZ-UHFFFAOYSA-N
MW283.33 g/mol
LogP2.25
Rot. Bonds4

About 1-carbamoyl-1-[(4-fluorophenyl)methyl]-3-(1-methylsulfanylethenyl)urea

1-carbamoyl-1-[(4-fluorophenyl)methyl]-3-(1-methylsulfanylethenyl)urea (PubChem CID 89185035) has the molecular formula C12H14FN3O2S and a molecular weight of 283.33 g/mol. Its IUPAC name is 1-carbamoyl-1-[(4-fluorophenyl)methyl]-3-(1-methylsulfanylethenyl)urea.

Molecular Properties

Compound Name1-carbamoyl-1-[(4-fluorophenyl)methyl]-3-(1-methylsulfanylethenyl)urea
PubChem CID89185035
Molecular FormulaC12H14FN3O2S
Molecular Weight283.33 g/mol
Exact Mass283.08
IUPAC Name1-carbamoyl-1-[(4-fluorophenyl)methyl]-3-(1-methylsulfanylethenyl)urea
SMILESC=C(NC(=O)N(Cc1ccc(F)cc1)C(N)=O)SC
InChIInChI=1S/C12H14FN3O2S/c1-8(19-2)15-12(18)16(11(14)17)7-9-3-5-10(13)6-4-9/h3-6H,1,7H2,2H3,(H2,14,17)(H,15,18)
InChIKeyZZXRDZGTGAIPOZ-UHFFFAOYSA-N
XLogP2.25
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-Butyl-4-[(4-fluorophenyl)methyl]-1,2,4-thiadiazolidine-3,5-dione
CID 25125799
2-Ethyl-4-[(4-fluorophenyl)methyl]-1,2,4-thiadiazolidine-3,5-dione
CID 70696508
Ammonium 1-(4-fluorobenzyl)-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-olate
CID 24761182
Biuret, 1-benzyl-
CID 48367
2-Phenyl-2-(trifluoromethyl)-2,3,6,7,8,9-hexahydro-4H-[1,3,5]thiadiazino[3,2-a]azepin-4-one
CID 2997744
6-[(4-Fluorophenyl)methylamino]-1,3-dimethylpyrimidine-2,4-dione
CID 2826426
1-Ethyl-3-[(4-fluorophenyl)methyl]urea
CID 68217434
Imidodicarbonic diamide, N-(phenylmethyl)-N'-propyl-
CID 201505
Imidodicarbonic diamide, N-ethyl-N'-(phenylmethyl)-
CID 3059248
Imidodicarbonic diamide, N-butyl-N'-(phenylmethyl)-
CID 3059265
Diethyl-[1-[(4-fluorophenyl)methyl]-6-hydroxy-2,4-dioxopyrimidin-5-yl]sulfanium
CID 2927342
1-(4-(Dimethylamino)but-2-yn-1-yl)-3-(4-fluorobenzyl)urea
CID 76146420

Frequently Asked Questions

What is the IUPAC name of 1-carbamoyl-1-[(4-fluorophenyl)methyl]-3-(1-methylsulfanylethenyl)urea?
The IUPAC name of 1-carbamoyl-1-[(4-fluorophenyl)methyl]-3-(1-methylsulfanylethenyl)urea (CID 89185035) is 1-carbamoyl-1-[(4-fluorophenyl)methyl]-3-(1-methylsulfanylethenyl)urea.
What is the SMILES notation for 1-carbamoyl-1-[(4-fluorophenyl)methyl]-3-(1-methylsulfanylethenyl)urea?
The canonical SMILES for 1-carbamoyl-1-[(4-fluorophenyl)methyl]-3-(1-methylsulfanylethenyl)urea is C=C(NC(=O)N(Cc1ccc(F)cc1)C(N)=O)SC.
What is the InChIKey of 1-carbamoyl-1-[(4-fluorophenyl)methyl]-3-(1-methylsulfanylethenyl)urea?
The InChIKey is ZZXRDZGTGAIPOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FN3O2S/c1-8(19-2)15-12(18)16(11(14)17)7-9-3-5-10(13)6-4-9/h3-6H,1,7H2,2H3,(H2,14,17)(H,15,18).
What are the key properties of 1-carbamoyl-1-[(4-fluorophenyl)methyl]-3-(1-methylsulfanylethenyl)urea?
1-carbamoyl-1-[(4-fluorophenyl)methyl]-3-(1-methylsulfanylethenyl)urea has a molecular weight of 283.33 g/mol, XLogP of 2.25, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-carbamoyl-1-[(4-fluorophenyl)methyl]-3-(1-methylsulfanylethenyl)urea is sourced from PubChem (CID 89185035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).