1-(benzenecarbonothioyl)-3,3-diethyl-1-methylurea

C13H18N2OS — CID 13184586

IUPAC1-(benzenecarbonothioyl)-3,3-diethyl-1-methylurea
SMILESCCN(CC)C(=O)N(C)C(=S)c1ccccc1
InChIInChI=1S/C13H18N2OS/c1-4-15(5-2)13(16)14(3)12(17)11-9-7-6-8-10-11/h6-10H,4-5H2,1-3H3
InChIKeyWFTABQBZNHQTJW-UHFFFAOYSA-N
MW250.37 g/mol
LogP2.76
Rot. Bonds3

About 1-(benzenecarbonothioyl)-3,3-diethyl-1-methylurea

1-(benzenecarbonothioyl)-3,3-diethyl-1-methylurea (PubChem CID 13184586) has the molecular formula C13H18N2OS and a molecular weight of 250.37 g/mol. Its IUPAC name is 1-(benzenecarbonothioyl)-3,3-diethyl-1-methylurea.

Molecular Properties

Compound Name1-(benzenecarbonothioyl)-3,3-diethyl-1-methylurea
PubChem CID13184586
Molecular FormulaC13H18N2OS
Molecular Weight250.37 g/mol
Exact Mass250.11
IUPAC Name1-(benzenecarbonothioyl)-3,3-diethyl-1-methylurea
SMILESCCN(CC)C(=O)N(C)C(=S)c1ccccc1
InChIInChI=1S/C13H18N2OS/c1-4-15(5-2)13(16)14(3)12(17)11-9-7-6-8-10-11/h6-10H,4-5H2,1-3H3
InChIKeyWFTABQBZNHQTJW-UHFFFAOYSA-N
XLogP2.76
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.37
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(benzenecarbonothioyl)-3,3-diethyl-1-methylurea?
The IUPAC name of 1-(benzenecarbonothioyl)-3,3-diethyl-1-methylurea (CID 13184586) is 1-(benzenecarbonothioyl)-3,3-diethyl-1-methylurea.
What is the SMILES notation for 1-(benzenecarbonothioyl)-3,3-diethyl-1-methylurea?
The canonical SMILES for 1-(benzenecarbonothioyl)-3,3-diethyl-1-methylurea is CCN(CC)C(=O)N(C)C(=S)c1ccccc1.
What is the InChIKey of 1-(benzenecarbonothioyl)-3,3-diethyl-1-methylurea?
The InChIKey is WFTABQBZNHQTJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2OS/c1-4-15(5-2)13(16)14(3)12(17)11-9-7-6-8-10-11/h6-10H,4-5H2,1-3H3.
What are the key properties of 1-(benzenecarbonothioyl)-3,3-diethyl-1-methylurea?
1-(benzenecarbonothioyl)-3,3-diethyl-1-methylurea has a molecular weight of 250.37 g/mol, XLogP of 2.76, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenecarbonothioyl)-3,3-diethyl-1-methylurea is sourced from PubChem (CID 13184586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).