1-[3-[butyl(methyl)amino]propyl]-1-(thiophen-2-ylmethyl)-3-(2,4,6-trimethylphenyl)thiourea

C23H35N3S2 — CID 4094626

IUPAC1-[3-[butyl(methyl)amino]propyl]-1-(thiophen-2-ylmethyl)-3-(2,4,6-trimethylphenyl)thiourea
SMILESCCCCN(C)CCCN(Cc1cccs1)C(=S)Nc1c(C)cc(C)cc1C
InChIInChI=1S/C23H35N3S2/c1-6-7-11-25(5)12-9-13-26(17-21-10-8-14-28-21)23(27)24-22-19(3)15-18(2)16-20(22)4/h8,10,14-16H,6-7,9,11-13,17H2,1-5H3,(H,24,27)
InChIKeySWJXDRGZQXGEKH-UHFFFAOYSA-N
MW417.69 g/mol
LogP5.99
Rot. Bonds10

About 1-[3-[butyl(methyl)amino]propyl]-1-(thiophen-2-ylmethyl)-3-(2,4,6-trimethylphenyl)thiourea

1-[3-[butyl(methyl)amino]propyl]-1-(thiophen-2-ylmethyl)-3-(2,4,6-trimethylphenyl)thiourea (PubChem CID 4094626) has the molecular formula C23H35N3S2 and a molecular weight of 417.69 g/mol. Its IUPAC name is 1-[3-[butyl(methyl)amino]propyl]-1-(thiophen-2-ylmethyl)-3-(2,4,6-trimethylphenyl)thiourea.

Molecular Properties

Compound Name1-[3-[butyl(methyl)amino]propyl]-1-(thiophen-2-ylmethyl)-3-(2,4,6-trimethylphenyl)thiourea
PubChem CID4094626
Molecular FormulaC23H35N3S2
Molecular Weight417.69 g/mol
Exact Mass417.23
IUPAC Name1-[3-[butyl(methyl)amino]propyl]-1-(thiophen-2-ylmethyl)-3-(2,4,6-trimethylphenyl)thiourea
SMILESCCCCN(C)CCCN(Cc1cccs1)C(=S)Nc1c(C)cc(C)cc1C
InChIInChI=1S/C23H35N3S2/c1-6-7-11-25(5)12-9-13-26(17-21-10-8-14-28-21)23(27)24-22-19(3)15-18(2)16-20(22)4/h8,10,14-16H,6-7,9,11-13,17H2,1-5H3,(H,24,27)
InChIKeySWJXDRGZQXGEKH-UHFFFAOYSA-N
XLogP5.99
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.69
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[3-[butyl(methyl)amino]propyl]-3-(2,5-dimethylphenyl)-1-(thiophen-2-ylmethyl)thiourea
CID 3512087
1-[3-[butyl(methyl)amino]propyl]-3-(3-methylsulfanylphenyl)-1-(thiophen-2-ylmethyl)thiourea
CID 46504242
2-[(2,6-dimethylphenyl)carbamothioyl-(thiophen-2-ylmethyl)amino]ethyl-dimethylazanium
CID 4600985
3-[(2,5-dimethylphenyl)carbamothioyl-(thiophen-2-ylmethyl)amino]propyl-dimethylazanium
CID 7775127
1-[2-(dimethylamino)ethyl]-3-(3,4-dimethylphenyl)-1-(thiophen-2-ylmethyl)thiourea
CID 3507286
2-[bis(thiophen-2-ylmethyl)carbamoyl-butylamino]acetic acid
CID 118113458
3-(3-methylphenyl)-1-(2-thiophen-2-ylethyl)-1-(thiophen-2-ylmethyl)thiourea
CID 8561767
dimethyl-[3-[(3-methylphenyl)carbamothioyl-(thiophen-2-ylmethyl)amino]propyl]azanium
CID 7943664
3-(2-ethyl-6-methylphenyl)-1-(3-pyrrolidin-1-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea
CID 46504226
3-butyl-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(thiophen-2-ylmethyl)thiourea
CID 3174018
2-[methyl(thiophen-2-ylmethylcarbamothioyl)amino]-N-(2,4,6-trimethylphenyl)acetamide
CID 71903136
N'-butyl-N'-methyl-N-(2-thiophen-2-ylethyl)ethane-1,2-diamine
CID 62575943

Frequently Asked Questions

What is the IUPAC name of 1-[3-[butyl(methyl)amino]propyl]-1-(thiophen-2-ylmethyl)-3-(2,4,6-trimethylphenyl)thiourea?
The IUPAC name of 1-[3-[butyl(methyl)amino]propyl]-1-(thiophen-2-ylmethyl)-3-(2,4,6-trimethylphenyl)thiourea (CID 4094626) is 1-[3-[butyl(methyl)amino]propyl]-1-(thiophen-2-ylmethyl)-3-(2,4,6-trimethylphenyl)thiourea.
What is the SMILES notation for 1-[3-[butyl(methyl)amino]propyl]-1-(thiophen-2-ylmethyl)-3-(2,4,6-trimethylphenyl)thiourea?
The canonical SMILES for 1-[3-[butyl(methyl)amino]propyl]-1-(thiophen-2-ylmethyl)-3-(2,4,6-trimethylphenyl)thiourea is CCCCN(C)CCCN(Cc1cccs1)C(=S)Nc1c(C)cc(C)cc1C.
What is the InChIKey of 1-[3-[butyl(methyl)amino]propyl]-1-(thiophen-2-ylmethyl)-3-(2,4,6-trimethylphenyl)thiourea?
The InChIKey is SWJXDRGZQXGEKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N3S2/c1-6-7-11-25(5)12-9-13-26(17-21-10-8-14-28-21)23(27)24-22-19(3)15-18(2)16-20(22)4/h8,10,14-16H,6-7,9,11-13,17H2,1-5H3,(H,24,27).
What are the key properties of 1-[3-[butyl(methyl)amino]propyl]-1-(thiophen-2-ylmethyl)-3-(2,4,6-trimethylphenyl)thiourea?
1-[3-[butyl(methyl)amino]propyl]-1-(thiophen-2-ylmethyl)-3-(2,4,6-trimethylphenyl)thiourea has a molecular weight of 417.69 g/mol, XLogP of 5.99, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[butyl(methyl)amino]propyl]-1-(thiophen-2-ylmethyl)-3-(2,4,6-trimethylphenyl)thiourea is sourced from PubChem (CID 4094626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).