3-(3,4-dimethylphenyl)-1-(3-methylbutyl)-1-(1-thiophen-2-ylethyl)thiourea

C20H28N2S2 — CID 5160056

IUPAC3-(3,4-dimethylphenyl)-1-(3-methylbutyl)-1-(1-thiophen-2-ylethyl)thiourea
SMILESCc1ccc(NC(=S)N(CCC(C)C)C(C)c2cccs2)cc1C
InChIInChI=1S/C20H28N2S2/c1-14(2)10-11-22(17(5)19-7-6-12-24-19)20(23)21-18-9-8-15(3)16(4)13-18/h6-9,12-14,17H,10-11H2,1-5H3,(H,21,23)
InChIKeyKIPBMGRAVAWTLZ-UHFFFAOYSA-N
MW360.59 g/mol
LogP6.17
Rot. Bonds6

About 3-(3,4-dimethylphenyl)-1-(3-methylbutyl)-1-(1-thiophen-2-ylethyl)thiourea

3-(3,4-dimethylphenyl)-1-(3-methylbutyl)-1-(1-thiophen-2-ylethyl)thiourea (PubChem CID 5160056) has the molecular formula C20H28N2S2 and a molecular weight of 360.59 g/mol. Its IUPAC name is 3-(3,4-dimethylphenyl)-1-(3-methylbutyl)-1-(1-thiophen-2-ylethyl)thiourea.

Molecular Properties

Compound Name3-(3,4-dimethylphenyl)-1-(3-methylbutyl)-1-(1-thiophen-2-ylethyl)thiourea
PubChem CID5160056
Molecular FormulaC20H28N2S2
Molecular Weight360.59 g/mol
Exact Mass360.17
IUPAC Name3-(3,4-dimethylphenyl)-1-(3-methylbutyl)-1-(1-thiophen-2-ylethyl)thiourea
SMILESCc1ccc(NC(=S)N(CCC(C)C)C(C)c2cccs2)cc1C
InChIInChI=1S/C20H28N2S2/c1-14(2)10-11-22(17(5)19-7-6-12-24-19)20(23)21-18-9-8-15(3)16(4)13-18/h6-9,12-14,17H,10-11H2,1-5H3,(H,21,23)
InChIKeyKIPBMGRAVAWTLZ-UHFFFAOYSA-N
XLogP6.17
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.59
LogP ≤ 56.17
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-benzyl-3-(3,4-dimethylphenyl)-1-[(2S)-1-thiophen-2-ylpropan-2-yl]thiourea
CID 8658703
1-[2-(dimethylamino)ethyl]-3-(3,4-dimethylphenyl)-1-(thiophen-2-ylmethyl)thiourea
CID 3507286
1-[(2R)-2-(dimethylamino)-2-thiophen-2-ylethyl]-3-(3,4-dimethylphenyl)thiourea
CID 7945296
1-butan-2-yl-3-(3,4-dimethylphenyl)-1-methylthiourea
CID 3787039
1-(3,4-dimethylphenyl)-3-[(2R)-5-methylhexan-2-yl]thiourea
CID 7943536
3-(3-chloro-4-methylphenyl)-1-(2-thiophen-2-ylethyl)-1-(thiophen-2-ylmethyl)thiourea
CID 8561785
3-(5-chloro-2-methylphenyl)-1-[1-(furan-2-yl)ethyl]-1-(3-methylbutyl)thiourea
CID 4615280
3-(3,4-dimethylphenyl)-1,1-bis(prop-2-enyl)thiourea
CID 19653074
2-[acetyl(3-methylbutyl)amino]-N-(3,4-dimethylphenyl)acetamide
CID 113166550
3-[benzyl-[(3,4-dimethylphenyl)carbamothioyl]amino]propyl-dimethylazanium
CID 8628523
3-[(3-chloro-4-methylphenyl)carbamothioyl-(thiophen-2-ylmethyl)amino]propyl-dimethylazanium
CID 8676254
N-[1-(3,4-dimethylanilino)-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 46756495

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethylphenyl)-1-(3-methylbutyl)-1-(1-thiophen-2-ylethyl)thiourea?
The IUPAC name of 3-(3,4-dimethylphenyl)-1-(3-methylbutyl)-1-(1-thiophen-2-ylethyl)thiourea (CID 5160056) is 3-(3,4-dimethylphenyl)-1-(3-methylbutyl)-1-(1-thiophen-2-ylethyl)thiourea.
What is the SMILES notation for 3-(3,4-dimethylphenyl)-1-(3-methylbutyl)-1-(1-thiophen-2-ylethyl)thiourea?
The canonical SMILES for 3-(3,4-dimethylphenyl)-1-(3-methylbutyl)-1-(1-thiophen-2-ylethyl)thiourea is Cc1ccc(NC(=S)N(CCC(C)C)C(C)c2cccs2)cc1C.
What is the InChIKey of 3-(3,4-dimethylphenyl)-1-(3-methylbutyl)-1-(1-thiophen-2-ylethyl)thiourea?
The InChIKey is KIPBMGRAVAWTLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2S2/c1-14(2)10-11-22(17(5)19-7-6-12-24-19)20(23)21-18-9-8-15(3)16(4)13-18/h6-9,12-14,17H,10-11H2,1-5H3,(H,21,23).
What are the key properties of 3-(3,4-dimethylphenyl)-1-(3-methylbutyl)-1-(1-thiophen-2-ylethyl)thiourea?
3-(3,4-dimethylphenyl)-1-(3-methylbutyl)-1-(1-thiophen-2-ylethyl)thiourea has a molecular weight of 360.59 g/mol, XLogP of 6.17, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethylphenyl)-1-(3-methylbutyl)-1-(1-thiophen-2-ylethyl)thiourea is sourced from PubChem (CID 5160056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).