1,1-dibenzyl-3-butylthiourea

C19H24N2S — CID 3522415

IUPAC1,1-dibenzyl-3-butylthiourea
SMILESCCCCNC(=S)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C19H24N2S/c1-2-3-14-20-19(22)21(15-17-10-6-4-7-11-17)16-18-12-8-5-9-13-18/h4-13H,2-3,14-16H2,1H3,(H,20,22)
InChIKeyNJTPTVDFOFPBAI-UHFFFAOYSA-N
MW312.48 g/mol
LogP4.36
Rot. Bonds7

About 1,1-dibenzyl-3-butylthiourea

1,1-dibenzyl-3-butylthiourea (PubChem CID 3522415) has the molecular formula C19H24N2S and a molecular weight of 312.48 g/mol. Its IUPAC name is 1,1-dibenzyl-3-butylthiourea.

Molecular Properties

Compound Name1,1-dibenzyl-3-butylthiourea
PubChem CID3522415
Molecular FormulaC19H24N2S
Molecular Weight312.48 g/mol
Exact Mass312.17
IUPAC Name1,1-dibenzyl-3-butylthiourea
SMILESCCCCNC(=S)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C19H24N2S/c1-2-3-14-20-19(22)21(15-17-10-6-4-7-11-17)16-18-12-8-5-9-13-18/h4-13H,2-3,14-16H2,1H3,(H,20,22)
InChIKeyNJTPTVDFOFPBAI-UHFFFAOYSA-N
XLogP4.36
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.48
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1,1-dibenzyl-3-butylthiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-benzyl-1-(furan-2-ylmethyl)-3-propylthiourea
CID 17385332
3-butyl-1-methyl-1-(2-phenylethyl)thiourea
CID 115583653
3-butyl-1-methyl-1-phenylthiourea
CID 23446602
1-benzyl-3-butyl-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]thiourea
CID 3172257
1,1-dibenzyl-3-(2-phenylsulfanylethyl)thiourea
CID 9053168
1-benzyl-1,3-bis(2-phenylethyl)thiourea
CID 7941441
1-benzyl-3-ethyl-1-[(4-methoxyphenyl)methyl]thiourea
CID 17385327
1-benzyl-3-(2-methoxyethyl)-1-(pyridin-4-ylmethyl)thiourea
CID 3294970
1,1-dibenzyl-3-[2-(3,4-diethoxyphenyl)ethyl]thiourea
CID 4135206
1-[(4-bromophenyl)methyl]-3-butyl-1-methylthiourea
CID 115570961
1,1-dibenzyl-3-[3-[4-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiourea
CID 17375426
1-[3-[benzyl(methyl)amino]propyl]-3-propylthiourea
CID 115573153

Frequently Asked Questions

What is the IUPAC name of 1,1-dibenzyl-3-butylthiourea?
The IUPAC name of 1,1-dibenzyl-3-butylthiourea (CID 3522415) is 1,1-dibenzyl-3-butylthiourea.
What is the SMILES notation for 1,1-dibenzyl-3-butylthiourea?
The canonical SMILES for 1,1-dibenzyl-3-butylthiourea is CCCCNC(=S)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of 1,1-dibenzyl-3-butylthiourea?
The InChIKey is NJTPTVDFOFPBAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2S/c1-2-3-14-20-19(22)21(15-17-10-6-4-7-11-17)16-18-12-8-5-9-13-18/h4-13H,2-3,14-16H2,1H3,(H,20,22).
What are the key properties of 1,1-dibenzyl-3-butylthiourea?
1,1-dibenzyl-3-butylthiourea has a molecular weight of 312.48 g/mol, XLogP of 4.36, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dibenzyl-3-butylthiourea is sourced from PubChem (CID 3522415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).