1-(4-carbamothioylphenyl)-3-(3-fluorophenyl)-1-methylurea

C15H14FN3OS — CID 62971732

IUPAC1-(4-carbamothioylphenyl)-3-(3-fluorophenyl)-1-methylurea
SMILESCN(C(=O)Nc1cccc(F)c1)c1ccc(C(N)=S)cc1
InChIInChI=1S/C15H14FN3OS/c1-19(13-7-5-10(6-8-13)14(17)21)15(20)18-12-4-2-3-11(16)9-12/h2-9H,1H3,(H2,17,21)(H,18,20)
InChIKeyXRCYHMRZTBZUTP-UHFFFAOYSA-N
MW303.36 g/mol
LogP3.13
Rot. Bonds3

About 1-(4-carbamothioylphenyl)-3-(3-fluorophenyl)-1-methylurea

1-(4-carbamothioylphenyl)-3-(3-fluorophenyl)-1-methylurea (PubChem CID 62971732) has the molecular formula C15H14FN3OS and a molecular weight of 303.36 g/mol. Its IUPAC name is 1-(4-carbamothioylphenyl)-3-(3-fluorophenyl)-1-methylurea.

Molecular Properties

Compound Name1-(4-carbamothioylphenyl)-3-(3-fluorophenyl)-1-methylurea
PubChem CID62971732
Molecular FormulaC15H14FN3OS
Molecular Weight303.36 g/mol
Exact Mass303.08
IUPAC Name1-(4-carbamothioylphenyl)-3-(3-fluorophenyl)-1-methylurea
SMILESCN(C(=O)Nc1cccc(F)c1)c1ccc(C(N)=S)cc1
InChIInChI=1S/C15H14FN3OS/c1-19(13-7-5-10(6-8-13)14(17)21)15(20)18-12-4-2-3-11(16)9-12/h2-9H,1H3,(H2,17,21)(H,18,20)
InChIKeyXRCYHMRZTBZUTP-UHFFFAOYSA-N
XLogP3.13
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(4-carbamothioylphenyl)-4-fluoro-N-methylbenzamide
CID 62971873
1-ethyl-3-(3-fluorophenyl)-1-methylurea
CID 115603508
methyl N-(4-carbamothioylphenyl)-N-methylcarbamate
CID 62971383
N-(3-fluorophenyl)-4-(methylamino)benzamide
CID 62166900
3-(3-carbamothioylphenyl)-1,1-diethylurea
CID 79162256
1-[(2S)-butan-2-yl]-3-(3-fluorophenyl)-1-methylurea
CID 52662031
4-(2-amino-2-sulfanylideneethyl)-N-(3-fluorophenyl)benzamide
CID 82179496
2-[4-(dimethylamino)anilino]-N-(3-fluorophenyl)acetamide
CID 43408515
1-(4-aminophenyl)-3-(3-fluorophenyl)-1-propylurea
CID 63233553
4-(3-fluoroanilino)-3-methylbenzenecarbothioamide
CID 54934525
2-methoxy-4-[[methyl(phenyl)carbamoyl]amino]benzamide
CID 91393388
3-[[(3-ethylphenyl)-methylcarbamoyl]amino]benzamide
CID 138046134

Frequently Asked Questions

What is the IUPAC name of 1-(4-carbamothioylphenyl)-3-(3-fluorophenyl)-1-methylurea?
The IUPAC name of 1-(4-carbamothioylphenyl)-3-(3-fluorophenyl)-1-methylurea (CID 62971732) is 1-(4-carbamothioylphenyl)-3-(3-fluorophenyl)-1-methylurea.
What is the SMILES notation for 1-(4-carbamothioylphenyl)-3-(3-fluorophenyl)-1-methylurea?
The canonical SMILES for 1-(4-carbamothioylphenyl)-3-(3-fluorophenyl)-1-methylurea is CN(C(=O)Nc1cccc(F)c1)c1ccc(C(N)=S)cc1.
What is the InChIKey of 1-(4-carbamothioylphenyl)-3-(3-fluorophenyl)-1-methylurea?
The InChIKey is XRCYHMRZTBZUTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14FN3OS/c1-19(13-7-5-10(6-8-13)14(17)21)15(20)18-12-4-2-3-11(16)9-12/h2-9H,1H3,(H2,17,21)(H,18,20).
What are the key properties of 1-(4-carbamothioylphenyl)-3-(3-fluorophenyl)-1-methylurea?
1-(4-carbamothioylphenyl)-3-(3-fluorophenyl)-1-methylurea has a molecular weight of 303.36 g/mol, XLogP of 3.13, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-carbamothioylphenyl)-3-(3-fluorophenyl)-1-methylurea is sourced from PubChem (CID 62971732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).