1-(5-chloro-2-methoxyphenyl)-3-[(2,4-difluorophenyl)carbamothioylamino]urea

C15H13ClF2N4O2S — CID 17378277

IUPAC1-(5-chloro-2-methoxyphenyl)-3-[(2,4-difluorophenyl)carbamothioylamino]urea
SMILESCOc1ccc(Cl)cc1NC(=O)NNC(=S)Nc1ccc(F)cc1F
InChIInChI=1S/C15H13ClF2N4O2S/c1-24-13-5-2-8(16)6-12(13)19-14(23)21-22-15(25)20-11-4-3-9(17)7-10(11)18/h2-7H,1H3,(H2,19,21,23)(H2,20,22,25)
InChIKeySQMDSUMMECYEKA-UHFFFAOYSA-N
MW386.81 g/mol
LogP3.65
Rot. Bonds3

About 1-(5-chloro-2-methoxyphenyl)-3-[(2,4-difluorophenyl)carbamothioylamino]urea

1-(5-chloro-2-methoxyphenyl)-3-[(2,4-difluorophenyl)carbamothioylamino]urea (PubChem CID 17378277) has the molecular formula C15H13ClF2N4O2S and a molecular weight of 386.81 g/mol. Its IUPAC name is 1-(5-chloro-2-methoxyphenyl)-3-[(2,4-difluorophenyl)carbamothioylamino]urea.

Molecular Properties

Compound Name1-(5-chloro-2-methoxyphenyl)-3-[(2,4-difluorophenyl)carbamothioylamino]urea
PubChem CID17378277
Molecular FormulaC15H13ClF2N4O2S
Molecular Weight386.81 g/mol
Exact Mass386.04
IUPAC Name1-(5-chloro-2-methoxyphenyl)-3-[(2,4-difluorophenyl)carbamothioylamino]urea
SMILESCOc1ccc(Cl)cc1NC(=O)NNC(=S)Nc1ccc(F)cc1F
InChIInChI=1S/C15H13ClF2N4O2S/c1-24-13-5-2-8(16)6-12(13)19-14(23)21-22-15(25)20-11-4-3-9(17)7-10(11)18/h2-7H,1H3,(H2,19,21,23)(H2,20,22,25)
InChIKeySQMDSUMMECYEKA-UHFFFAOYSA-N
XLogP3.65
TPSA74.42 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.81
LogP ≤ 53.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N'-(5-chloro-2-methoxyphenyl)-N-(2,4-difluorophenyl)oxamide
CID 108502324
1-(aminocarbamothioylamino)-3-(5-chloro-2-methoxyphenyl)urea
CID 4160329
1-(5-chloro-2-methoxyphenyl)-3-(5-fluoro-2-methylphenyl)urea
CID 970503
1-[(2-chloro-4-fluorophenyl)methyl]-3-(5-chloro-2-methoxyphenyl)thiourea
CID 3687163
1-(5-chloro-2-methoxyphenyl)-3-[(4-hydroxybenzoyl)amino]urea
CID 4157559
1-(5-chloro-2-methoxyphenyl)-3-[(2-cyanoacetyl)amino]thiourea
CID 146579436
[(2S)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 5-chloro-2-methoxybenzoate
CID 8738420
1-[(5-bromofuran-2-carbonyl)amino]-3-(5-chloro-2-methoxyphenyl)thiourea
CID 2211471
2-bromo-N-(5-chloro-2-methoxyphenyl)-4-fluorobenzamide
CID 9191956
N-[(2,4-difluorophenyl)carbamothioyl]-2-methylpropanamide
CID 17099714
N-(2,4-difluorophenyl)-N'-(2-methoxy-5-methylphenyl)oxamide
CID 44998456
1-[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]-3-(2,4-difluorophenyl)thiourea
CID 2208797

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-methoxyphenyl)-3-[(2,4-difluorophenyl)carbamothioylamino]urea?
The IUPAC name of 1-(5-chloro-2-methoxyphenyl)-3-[(2,4-difluorophenyl)carbamothioylamino]urea (CID 17378277) is 1-(5-chloro-2-methoxyphenyl)-3-[(2,4-difluorophenyl)carbamothioylamino]urea.
What is the SMILES notation for 1-(5-chloro-2-methoxyphenyl)-3-[(2,4-difluorophenyl)carbamothioylamino]urea?
The canonical SMILES for 1-(5-chloro-2-methoxyphenyl)-3-[(2,4-difluorophenyl)carbamothioylamino]urea is COc1ccc(Cl)cc1NC(=O)NNC(=S)Nc1ccc(F)cc1F.
What is the InChIKey of 1-(5-chloro-2-methoxyphenyl)-3-[(2,4-difluorophenyl)carbamothioylamino]urea?
The InChIKey is SQMDSUMMECYEKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClF2N4O2S/c1-24-13-5-2-8(16)6-12(13)19-14(23)21-22-15(25)20-11-4-3-9(17)7-10(11)18/h2-7H,1H3,(H2,19,21,23)(H2,20,22,25).
What are the key properties of 1-(5-chloro-2-methoxyphenyl)-3-[(2,4-difluorophenyl)carbamothioylamino]urea?
1-(5-chloro-2-methoxyphenyl)-3-[(2,4-difluorophenyl)carbamothioylamino]urea has a molecular weight of 386.81 g/mol, XLogP of 3.65, 3 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-methoxyphenyl)-3-[(2,4-difluorophenyl)carbamothioylamino]urea is sourced from PubChem (CID 17378277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).