3-benzyl-1,1-bis(prop-2-enyl)thiourea

C14H18N2S — CID 19653097

IUPAC3-benzyl-1,1-bis(prop-2-enyl)thiourea
SMILESC=CCN(CC=C)C(=S)NCc1ccccc1
InChIInChI=1S/C14H18N2S/c1-3-10-16(11-4-2)14(17)15-12-13-8-6-5-7-9-13/h3-9H,1-2,10-12H2,(H,15,17)
InChIKeyMINJENMRQRURRC-UHFFFAOYSA-N
MW246.38 g/mol
LogP2.74
Rot. Bonds6

About 3-benzyl-1,1-bis(prop-2-enyl)thiourea

3-benzyl-1,1-bis(prop-2-enyl)thiourea (PubChem CID 19653097) has the molecular formula C14H18N2S and a molecular weight of 246.38 g/mol. Its IUPAC name is 3-benzyl-1,1-bis(prop-2-enyl)thiourea.

Molecular Properties

Compound Name3-benzyl-1,1-bis(prop-2-enyl)thiourea
PubChem CID19653097
Molecular FormulaC14H18N2S
Molecular Weight246.38 g/mol
Exact Mass246.12
IUPAC Name3-benzyl-1,1-bis(prop-2-enyl)thiourea
SMILESC=CCN(CC=C)C(=S)NCc1ccccc1
InChIInChI=1S/C14H18N2S/c1-3-10-16(11-4-2)14(17)15-12-13-8-6-5-7-9-13/h3-9H,1-2,10-12H2,(H,15,17)
InChIKeyMINJENMRQRURRC-UHFFFAOYSA-N
XLogP2.74
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.38
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-benzyl-1,1-bis(prop-2-enyl)thiourea 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

3-benzyl-1,1-diethylthiourea
CID 10922120
N-benzyl-N-prop-2-enylcarbamodithioate
CID 171600521
sodium N-benzyl-N-prop-2-enylcarbamodithioate
CID 118484135
1,3-dibenzyl-1-methylthiourea
CID 3811555
1-amino-3-benzyl-1-prop-2-enylurea
CID 57428112
3-(2-chlorophenyl)-1,1-bis(prop-2-enyl)thiourea
CID 19653058
N-benzylethanethioamide
CID 3598879
3-[[2-(benzylamino)-2-oxoethyl]-prop-2-enylamino]propanoic acid
CID 82326878
2-[bis(prop-2-enyl)amino]-N-phenyl-2-sulfanylideneacetamide
CID 535398
N-[bis(prop-2-enyl)carbamothioyl]-2-(2-phenylethoxy)benzamide
CID 19628456
benzylcarbamothioylsulfanyl N-benzylcarbamodithioate
CID 57324056
(E)-2-amino-1-(benzylamino)ethenol
CID 144667459

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-1,1-bis(prop-2-enyl)thiourea?
The IUPAC name of 3-benzyl-1,1-bis(prop-2-enyl)thiourea (CID 19653097) is 3-benzyl-1,1-bis(prop-2-enyl)thiourea.
What is the SMILES notation for 3-benzyl-1,1-bis(prop-2-enyl)thiourea?
The canonical SMILES for 3-benzyl-1,1-bis(prop-2-enyl)thiourea is C=CCN(CC=C)C(=S)NCc1ccccc1.
What is the InChIKey of 3-benzyl-1,1-bis(prop-2-enyl)thiourea?
The InChIKey is MINJENMRQRURRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2S/c1-3-10-16(11-4-2)14(17)15-12-13-8-6-5-7-9-13/h3-9H,1-2,10-12H2,(H,15,17).
What are the key properties of 3-benzyl-1,1-bis(prop-2-enyl)thiourea?
3-benzyl-1,1-bis(prop-2-enyl)thiourea has a molecular weight of 246.38 g/mol, XLogP of 2.74, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-1,1-bis(prop-2-enyl)thiourea is sourced from PubChem (CID 19653097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).