1-methyl-3-(3-methylphenyl)-1-[(3-methylthiophen-2-yl)methyl]thiourea

C15H18N2S2 — CID 9214527

IUPAC1-methyl-3-(3-methylphenyl)-1-[(3-methylthiophen-2-yl)methyl]thiourea
SMILESCc1cccc(NC(=S)N(C)Cc2sccc2C)c1
InChIInChI=1S/C15H18N2S2/c1-11-5-4-6-13(9-11)16-15(18)17(3)10-14-12(2)7-8-19-14/h4-9H,10H2,1-3H3,(H,16,18)
InChIKeyCKVWCMHTOIWQQX-UHFFFAOYSA-N
MW290.46 g/mol
LogP4.19
Rot. Bonds3

About 1-methyl-3-(3-methylphenyl)-1-[(3-methylthiophen-2-yl)methyl]thiourea

1-methyl-3-(3-methylphenyl)-1-[(3-methylthiophen-2-yl)methyl]thiourea (PubChem CID 9214527) has the molecular formula C15H18N2S2 and a molecular weight of 290.46 g/mol. Its IUPAC name is 1-methyl-3-(3-methylphenyl)-1-[(3-methylthiophen-2-yl)methyl]thiourea.

Molecular Properties

Compound Name1-methyl-3-(3-methylphenyl)-1-[(3-methylthiophen-2-yl)methyl]thiourea
PubChem CID9214527
Molecular FormulaC15H18N2S2
Molecular Weight290.46 g/mol
Exact Mass290.09
IUPAC Name1-methyl-3-(3-methylphenyl)-1-[(3-methylthiophen-2-yl)methyl]thiourea
SMILESCc1cccc(NC(=S)N(C)Cc2sccc2C)c1
InChIInChI=1S/C15H18N2S2/c1-11-5-4-6-13(9-11)16-15(18)17(3)10-14-12(2)7-8-19-14/h4-9H,10H2,1-3H3,(H,16,18)
InChIKeyCKVWCMHTOIWQQX-UHFFFAOYSA-N
XLogP4.19
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.46
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-3-(3-methylphenyl)-1-(pyridin-3-ylmethyl)thiourea
CID 8683425
1-(2-cyanoethyl)-1-methyl-3-(3-methylphenyl)thiourea
CID 7942269
1-[(1,5-dimethylpyrazol-4-yl)methyl]-1-methyl-3-(3-methylphenyl)thiourea
CID 19454088
3-(3-methylphenyl)-1-(2-thiophen-2-ylethyl)-1-(thiophen-2-ylmethyl)thiourea
CID 8561767
1-[(4-bromo-1-methylpyrazol-5-yl)methyl]-1-methyl-3-(3-methylphenyl)thiourea
CID 19464862
2-[[2-[methyl-[(3-methylthiophen-2-yl)methyl]amino]acetyl]amino]-N-(3-methylphenyl)benzamide
CID 8804593
3-(3-bromophenyl)-1-methyl-1-[(2-methylphenyl)methyl]thiourea
CID 9235525
1-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-1-methyl-3-(3-methylphenyl)thiourea
CID 19456123
1,3-dimethyl-1-[(3-methylthiophen-2-yl)methyl]urea
CID 115169307
3-(1,3-benzodioxol-5-ylmethyl)-1-methyl-1-[(3-methylthiophen-2-yl)methyl]thiourea
CID 9214601
1-[(1,3-diphenylpyrazol-4-yl)methyl]-1-methyl-3-(3-methylphenyl)thiourea
CID 9231683
dimethyl-[3-[(3-methylphenyl)carbamothioyl-(thiophen-2-ylmethyl)amino]propyl]azanium
CID 7943664

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-(3-methylphenyl)-1-[(3-methylthiophen-2-yl)methyl]thiourea?
The IUPAC name of 1-methyl-3-(3-methylphenyl)-1-[(3-methylthiophen-2-yl)methyl]thiourea (CID 9214527) is 1-methyl-3-(3-methylphenyl)-1-[(3-methylthiophen-2-yl)methyl]thiourea.
What is the SMILES notation for 1-methyl-3-(3-methylphenyl)-1-[(3-methylthiophen-2-yl)methyl]thiourea?
The canonical SMILES for 1-methyl-3-(3-methylphenyl)-1-[(3-methylthiophen-2-yl)methyl]thiourea is Cc1cccc(NC(=S)N(C)Cc2sccc2C)c1.
What is the InChIKey of 1-methyl-3-(3-methylphenyl)-1-[(3-methylthiophen-2-yl)methyl]thiourea?
The InChIKey is CKVWCMHTOIWQQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2S2/c1-11-5-4-6-13(9-11)16-15(18)17(3)10-14-12(2)7-8-19-14/h4-9H,10H2,1-3H3,(H,16,18).
What are the key properties of 1-methyl-3-(3-methylphenyl)-1-[(3-methylthiophen-2-yl)methyl]thiourea?
1-methyl-3-(3-methylphenyl)-1-[(3-methylthiophen-2-yl)methyl]thiourea has a molecular weight of 290.46 g/mol, XLogP of 4.19, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(3-methylphenyl)-1-[(3-methylthiophen-2-yl)methyl]thiourea is sourced from PubChem (CID 9214527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).