3-(3,4-dimethylphenyl)-1,1-bis(prop-2-enyl)thiourea

C15H20N2S — CID 19653074

IUPAC3-(3,4-dimethylphenyl)-1,1-bis(prop-2-enyl)thiourea
SMILESC=CCN(CC=C)C(=S)Nc1ccc(C)c(C)c1
InChIInChI=1S/C15H20N2S/c1-5-9-17(10-6-2)15(18)16-14-8-7-12(3)13(4)11-14/h5-8,11H,1-2,9-10H2,3-4H3,(H,16,18)
InChIKeyUKGHFXRRMARAMP-UHFFFAOYSA-N
MW260.41 g/mol
LogP3.67
Rot. Bonds5

About 3-(3,4-dimethylphenyl)-1,1-bis(prop-2-enyl)thiourea

3-(3,4-dimethylphenyl)-1,1-bis(prop-2-enyl)thiourea (PubChem CID 19653074) has the molecular formula C15H20N2S and a molecular weight of 260.41 g/mol. Its IUPAC name is 3-(3,4-dimethylphenyl)-1,1-bis(prop-2-enyl)thiourea.

Molecular Properties

Compound Name3-(3,4-dimethylphenyl)-1,1-bis(prop-2-enyl)thiourea
PubChem CID19653074
Molecular FormulaC15H20N2S
Molecular Weight260.41 g/mol
Exact Mass260.13
IUPAC Name3-(3,4-dimethylphenyl)-1,1-bis(prop-2-enyl)thiourea
SMILESC=CCN(CC=C)C(=S)Nc1ccc(C)c(C)c1
InChIInChI=1S/C15H20N2S/c1-5-9-17(10-6-2)15(18)16-14-8-7-12(3)13(4)11-14/h5-8,11H,1-2,9-10H2,3-4H3,(H,16,18)
InChIKeyUKGHFXRRMARAMP-UHFFFAOYSA-N
XLogP3.67
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.41
LogP ≤ 53.67
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'}

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Related Compounds

3-(4-methoxyphenyl)-1,1-bis(prop-2-enyl)thiourea
CID 2362157
3-[3-(dimethylsulfamoyl)phenyl]-1,1-bis(prop-2-enyl)thiourea
CID 8624470
3-(3,4-dimethylphenyl)-1-methyl-1-[(4-methylphenyl)methyl]thiourea
CID 8681298
3-(2-methoxy-5-methylphenyl)-1,1-bis(prop-2-enyl)thiourea
CID 970405
1-butan-2-yl-3-(3,4-dimethylphenyl)-1-methylthiourea
CID 3787039
5-[bis(prop-2-enyl)carbamoylamino]-2-methylbenzoic acid
CID 63654218
3-(4-bromo-3-methylphenyl)-1-cyclohexyl-1-prop-2-enylthiourea
CID 4985455
1-benzyl-3-(3,4-dimethylphenyl)-1-[2-[(3,4-dimethylphenyl)carbamothioylamino]ethyl]thiourea
CID 2473173
3-(3,4-dimethylphenyl)-1-methyl-1-[(4-methylsulfanylphenyl)methyl]thiourea
CID 8682917
3-(3-chloro-2-methylphenyl)-1,1-bis(prop-2-enyl)thiourea
CID 19653077
1-[2-(dimethylamino)ethyl]-3-(3,4-dimethylphenyl)-1-(thiophen-2-ylmethyl)thiourea
CID 3507286
3-[benzyl-[(3,4-dimethylphenyl)carbamothioyl]amino]propyl-dimethylazanium
CID 8628523

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethylphenyl)-1,1-bis(prop-2-enyl)thiourea?
The IUPAC name of 3-(3,4-dimethylphenyl)-1,1-bis(prop-2-enyl)thiourea (CID 19653074) is 3-(3,4-dimethylphenyl)-1,1-bis(prop-2-enyl)thiourea.
What is the SMILES notation for 3-(3,4-dimethylphenyl)-1,1-bis(prop-2-enyl)thiourea?
The canonical SMILES for 3-(3,4-dimethylphenyl)-1,1-bis(prop-2-enyl)thiourea is C=CCN(CC=C)C(=S)Nc1ccc(C)c(C)c1.
What is the InChIKey of 3-(3,4-dimethylphenyl)-1,1-bis(prop-2-enyl)thiourea?
The InChIKey is UKGHFXRRMARAMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2S/c1-5-9-17(10-6-2)15(18)16-14-8-7-12(3)13(4)11-14/h5-8,11H,1-2,9-10H2,3-4H3,(H,16,18).
What are the key properties of 3-(3,4-dimethylphenyl)-1,1-bis(prop-2-enyl)thiourea?
3-(3,4-dimethylphenyl)-1,1-bis(prop-2-enyl)thiourea has a molecular weight of 260.41 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethylphenyl)-1,1-bis(prop-2-enyl)thiourea is sourced from PubChem (CID 19653074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).