1-benzyl-1,3-diethyl-3-sulfanylurea

C12H18N2OS — CID 88794196

IUPAC1-benzyl-1,3-diethyl-3-sulfanylurea
SMILESCCN(S)C(=O)N(CC)Cc1ccccc1
InChIInChI=1S/C12H18N2OS/c1-3-13(12(15)14(16)4-2)10-11-8-6-5-7-9-11/h5-9,16H,3-4,10H2,1-2H3
InChIKeyUVXCYEHTFWTNAO-UHFFFAOYSA-N
MW238.36 g/mol
LogP2.80
Rot. Bonds4

About 1-benzyl-1,3-diethyl-3-sulfanylurea

1-benzyl-1,3-diethyl-3-sulfanylurea (PubChem CID 88794196) has the molecular formula C12H18N2OS and a molecular weight of 238.36 g/mol. Its IUPAC name is 1-benzyl-1,3-diethyl-3-sulfanylurea.

Molecular Properties

Compound Name1-benzyl-1,3-diethyl-3-sulfanylurea
PubChem CID88794196
Molecular FormulaC12H18N2OS
Molecular Weight238.36 g/mol
Exact Mass238.11
IUPAC Name1-benzyl-1,3-diethyl-3-sulfanylurea
SMILESCCN(S)C(=O)N(CC)Cc1ccccc1
InChIInChI=1S/C12H18N2OS/c1-3-13(12(15)14(16)4-2)10-11-8-6-5-7-9-11/h5-9,16H,3-4,10H2,1-2H3
InChIKeyUVXCYEHTFWTNAO-UHFFFAOYSA-N
XLogP2.80
TPSA23.55 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.36
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-benzyl-1,3-diethyl-3-methylurea
CID 116654057
N,N'-dibenzyl-N,N'-diethylpropanediamide
CID 2392254
N,N'-dibenzyl-N,N'-diethyloxamide
CID 3417048
N-benzyl-N-ethylcarbamoyl chloride
CID 10679448
N,N'-dibenzyl-N,N'-diethylpentanediamide
CID 68902262
N-benzyl-N-ethyl-N',N'-dipropylpropanediamide
CID 108947326
benzyl N-benzyl-N-ethylcarbamate
CID 70968693
2-[[benzyl(ethyl)carbamoyl]-cyclopropylamino]acetic acid
CID 61186434
3-[benzyl(ethyl)amino]-2,2-dimethyl-3-oxopropanoic acid
CID 82812836
N-benzyl-2-bromo-N-ethylpropanamide
CID 82108939
N-benzyl-N-ethyl-2-(propylamino)acetamide
CID 60687302
N,N'-dibenzyl-N-ethyl-N'-phenylpropanediamide
CID 108947400

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-1,3-diethyl-3-sulfanylurea?
The IUPAC name of 1-benzyl-1,3-diethyl-3-sulfanylurea (CID 88794196) is 1-benzyl-1,3-diethyl-3-sulfanylurea.
What is the SMILES notation for 1-benzyl-1,3-diethyl-3-sulfanylurea?
The canonical SMILES for 1-benzyl-1,3-diethyl-3-sulfanylurea is CCN(S)C(=O)N(CC)Cc1ccccc1.
What is the InChIKey of 1-benzyl-1,3-diethyl-3-sulfanylurea?
The InChIKey is UVXCYEHTFWTNAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2OS/c1-3-13(12(15)14(16)4-2)10-11-8-6-5-7-9-11/h5-9,16H,3-4,10H2,1-2H3.
What are the key properties of 1-benzyl-1,3-diethyl-3-sulfanylurea?
1-benzyl-1,3-diethyl-3-sulfanylurea has a molecular weight of 238.36 g/mol, XLogP of 2.80, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-1,3-diethyl-3-sulfanylurea is sourced from PubChem (CID 88794196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).