3-benzyl-1,1-diethylthiourea

C12H18N2S — CID 10922120

IUPAC3-benzyl-1,1-diethylthiourea
SMILESCCN(CC)C(=S)NCc1ccccc1
InChIInChI=1S/C12H18N2S/c1-3-14(4-2)12(15)13-10-11-8-6-5-7-9-11/h5-9H,3-4,10H2,1-2H3,(H,13,15)
InChIKeyVLYNGHHBIWOYGG-UHFFFAOYSA-N
MW222.36 g/mol
LogP2.40
Rot. Bonds4

About 3-benzyl-1,1-diethylthiourea

3-benzyl-1,1-diethylthiourea (PubChem CID 10922120) has the molecular formula C12H18N2S and a molecular weight of 222.36 g/mol. Its IUPAC name is 3-benzyl-1,1-diethylthiourea.

Molecular Properties

Compound Name3-benzyl-1,1-diethylthiourea
PubChem CID10922120
Molecular FormulaC12H18N2S
Molecular Weight222.36 g/mol
Exact Mass222.12
IUPAC Name3-benzyl-1,1-diethylthiourea
SMILESCCN(CC)C(=S)NCc1ccccc1
InChIInChI=1S/C12H18N2S/c1-3-14(4-2)12(15)13-10-11-8-6-5-7-9-11/h5-9H,3-4,10H2,1-2H3,(H,13,15)
InChIKeyVLYNGHHBIWOYGG-UHFFFAOYSA-N
XLogP2.40
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.36
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-benzyl-1,1-bis(prop-2-enyl)thiourea
CID 19653097
1,3-dibenzyl-1-methylthiourea
CID 3811555
N-benzylethanethioamide
CID 3598879
1-benzyl-3-propylthiourea
CID 12725927
1-amino-3-benzyl-1-(4-methylphenyl)thiourea
CID 139229591
1-benzyl-1-ethyl-3-phenylthiourea
CID 3561753
1,1-dibenzyl-3-butylthiourea
CID 3522415
N-ethyl-2-[ethyl(2-phenylethylcarbamothioyl)amino]acetamide
CID 9213557
1-benzyl-1-ethyl-3-[(4-methylphenyl)methyl]urea
CID 108899084
3-benzyl-1-[(3R)-1,1-dioxothiolan-3-yl]-1-ethylthiourea
CID 8770076
benzylcarbamothioylsulfanyl N-benzylcarbamodithioate
CID 57324056
sodium;N,N-diethylcarbamodithioate;2-phenylethylbenzene
CID 154941220

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-1,1-diethylthiourea?
The IUPAC name of 3-benzyl-1,1-diethylthiourea (CID 10922120) is 3-benzyl-1,1-diethylthiourea.
What is the SMILES notation for 3-benzyl-1,1-diethylthiourea?
The canonical SMILES for 3-benzyl-1,1-diethylthiourea is CCN(CC)C(=S)NCc1ccccc1.
What is the InChIKey of 3-benzyl-1,1-diethylthiourea?
The InChIKey is VLYNGHHBIWOYGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2S/c1-3-14(4-2)12(15)13-10-11-8-6-5-7-9-11/h5-9H,3-4,10H2,1-2H3,(H,13,15).
What are the key properties of 3-benzyl-1,1-diethylthiourea?
3-benzyl-1,1-diethylthiourea has a molecular weight of 222.36 g/mol, XLogP of 2.40, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-1,1-diethylthiourea is sourced from PubChem (CID 10922120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).