3-(2-carbamothioyl-3-methylphenyl)-1,1-diethylurea

C13H19N3OS — CID 107798930

IUPAC3-(2-carbamothioyl-3-methylphenyl)-1,1-diethylurea
SMILESCCN(CC)C(=O)Nc1cccc(C)c1C(N)=S
InChIInChI=1S/C13H19N3OS/c1-4-16(5-2)13(17)15-10-8-6-7-9(3)11(10)12(14)18/h6-8H,4-5H2,1-3H3,(H2,14,18)(H,15,17)
InChIKeyYIGXJCPNDKNCHO-UHFFFAOYSA-N
MW265.38 g/mol
LogP2.50
Rot. Bonds4

About 3-(2-carbamothioyl-3-methylphenyl)-1,1-diethylurea

3-(2-carbamothioyl-3-methylphenyl)-1,1-diethylurea (PubChem CID 107798930) has the molecular formula C13H19N3OS and a molecular weight of 265.38 g/mol. Its IUPAC name is 3-(2-carbamothioyl-3-methylphenyl)-1,1-diethylurea.

Molecular Properties

Compound Name3-(2-carbamothioyl-3-methylphenyl)-1,1-diethylurea
PubChem CID107798930
Molecular FormulaC13H19N3OS
Molecular Weight265.38 g/mol
Exact Mass265.12
IUPAC Name3-(2-carbamothioyl-3-methylphenyl)-1,1-diethylurea
SMILESCCN(CC)C(=O)Nc1cccc(C)c1C(N)=S
InChIInChI=1S/C13H19N3OS/c1-4-16(5-2)13(17)15-10-8-6-7-9(3)11(10)12(14)18/h6-8H,4-5H2,1-3H3,(H2,14,18)(H,15,17)
InChIKeyYIGXJCPNDKNCHO-UHFFFAOYSA-N
XLogP2.50
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.38
LogP ≤ 52.50
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

1,1-diethyl-3-[2-[(Z)-N'-hydroxycarbamimidoyl]-3-methylphenyl]urea
CID 107800954
(2-carbamothioyl-3-methylphenyl)urea
CID 107798936
N-(2-carbamothioyl-3-methylphenyl)benzamide
CID 107805642
N-(2-carbamothioyl-3-methylphenyl)-3-methylthiophene-2-carboxamide
CID 107805808
3-bromo-N-(2-carbamothioyl-3-methylphenyl)benzamide
CID 107805603
2-(diethylcarbamoylamino)-6-fluorobenzoic acid
CID 61187513
N-(2-carbamothioyl-3-methylphenyl)cyclohexanecarboxamide
CID 107805800
N-(2-carbamothioyl-3-methylphenyl)-3,5-dihydroxybenzamide
CID 107805537
N-(2-carbamothioyl-3-methylphenyl)-3,4,4-trimethylpentanamide
CID 107805667
N-(2-carbamothioyl-3-methylphenyl)-2-(2-fluorophenyl)acetamide
CID 107805598
3-(3-carbamothioylphenyl)-1,1-diethylurea
CID 79162256
1-(2-carbamothioyl-3-methylphenyl)-3-(4-fluorophenyl)urea
CID 107798932

Frequently Asked Questions

What is the IUPAC name of 3-(2-carbamothioyl-3-methylphenyl)-1,1-diethylurea?
The IUPAC name of 3-(2-carbamothioyl-3-methylphenyl)-1,1-diethylurea (CID 107798930) is 3-(2-carbamothioyl-3-methylphenyl)-1,1-diethylurea.
What is the SMILES notation for 3-(2-carbamothioyl-3-methylphenyl)-1,1-diethylurea?
The canonical SMILES for 3-(2-carbamothioyl-3-methylphenyl)-1,1-diethylurea is CCN(CC)C(=O)Nc1cccc(C)c1C(N)=S.
What is the InChIKey of 3-(2-carbamothioyl-3-methylphenyl)-1,1-diethylurea?
The InChIKey is YIGXJCPNDKNCHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3OS/c1-4-16(5-2)13(17)15-10-8-6-7-9(3)11(10)12(14)18/h6-8H,4-5H2,1-3H3,(H2,14,18)(H,15,17).
What are the key properties of 3-(2-carbamothioyl-3-methylphenyl)-1,1-diethylurea?
3-(2-carbamothioyl-3-methylphenyl)-1,1-diethylurea has a molecular weight of 265.38 g/mol, XLogP of 2.50, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-carbamothioyl-3-methylphenyl)-1,1-diethylurea is sourced from PubChem (CID 107798930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).