1-heptyl-1-(thiophen-2-ylmethyl)-3-(2,4,5-trimethylphenyl)urea

C22H32N2OS — CID 15137702

IUPAC1-heptyl-1-(thiophen-2-ylmethyl)-3-(2,4,5-trimethylphenyl)urea
SMILESCCCCCCCN(Cc1cccs1)C(=O)Nc1cc(C)c(C)cc1C
InChIInChI=1S/C22H32N2OS/c1-5-6-7-8-9-12-24(16-20-11-10-13-26-20)22(25)23-21-15-18(3)17(2)14-19(21)4/h10-11,13-15H,5-9,12,16H2,1-4H3,(H,23,25)
InChIKeyKFADSCPAQJZRLC-UHFFFAOYSA-N
MW372.58 g/mol
LogP6.68
Rot. Bonds9

About 1-heptyl-1-(thiophen-2-ylmethyl)-3-(2,4,5-trimethylphenyl)urea

1-heptyl-1-(thiophen-2-ylmethyl)-3-(2,4,5-trimethylphenyl)urea (PubChem CID 15137702) has the molecular formula C22H32N2OS and a molecular weight of 372.58 g/mol. Its IUPAC name is 1-heptyl-1-(thiophen-2-ylmethyl)-3-(2,4,5-trimethylphenyl)urea.

Molecular Properties

Compound Name1-heptyl-1-(thiophen-2-ylmethyl)-3-(2,4,5-trimethylphenyl)urea
PubChem CID15137702
Molecular FormulaC22H32N2OS
Molecular Weight372.58 g/mol
Exact Mass372.22
IUPAC Name1-heptyl-1-(thiophen-2-ylmethyl)-3-(2,4,5-trimethylphenyl)urea
SMILESCCCCCCCN(Cc1cccs1)C(=O)Nc1cc(C)c(C)cc1C
InChIInChI=1S/C22H32N2OS/c1-5-6-7-8-9-12-24(16-20-11-10-13-26-20)22(25)23-21-15-18(3)17(2)14-19(21)4/h10-11,13-15H,5-9,12,16H2,1-4H3,(H,23,25)
InChIKeyKFADSCPAQJZRLC-UHFFFAOYSA-N
XLogP6.68
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.58
LogP ≤ 56.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-N'-(2,4-dimethylphenyl)-N-(thien-2-ylmethyl)thiourea
CID 4246039
N-(4-methylphenyl)-2-(thiophen-2-yl)pyrrolidine-1-carboxamide
CID 4881057
1-Cycloheptyl-1-[(4-thiophen-3-ylphenyl)methyl]-3-(2,4,6-trimethylphenyl)urea
CID 10742043
1-Cycloheptyl-1-[(4-thiophen-2-ylphenyl)methyl]-3-(2,4,6-trimethylphenyl)urea
CID 10813286
1-Cycloheptyl-1-[(4-phenylthiophen-2-yl)methyl]-3-(2,4,6-trimethylphenyl)urea
CID 10837117
1-Cycloheptyl-1-[(5-phenylthiophen-2-yl)methyl]-3-(2,4,6-trimethylphenyl)urea
CID 11797651
1-(2,6-Diisopropyl-phenyl)-3-{2-phenyl-2-[(thiophen-2-ylmethyl)-amino]-ethyl}-urea
CID 44297198
1-(2,3-Dimethylphenyl)-3-(thiophen-2-ylmethyl)thiourea
CID 800183
N-[2-(dimethylamino)ethyl]-N'-(3,4-dimethylphenyl)-N-(thien-2-ylmethyl)thiourea
CID 3507286
1-(2,6-Diisopropyl-phenyl)-3-(1-thiophen-2-yl-cyclopentylmethyl)-urea
CID 14977529
1-(2,6-Diisopropyl-phenyl)-3-(1-thiophen-3-yl-cyclopentylmethyl)-urea
CID 14977530
1-(2,4-Dimethylphenyl)-3-(thiophen-2-YL)urea
CID 16011337

Frequently Asked Questions

What is the IUPAC name of 1-heptyl-1-(thiophen-2-ylmethyl)-3-(2,4,5-trimethylphenyl)urea?
The IUPAC name of 1-heptyl-1-(thiophen-2-ylmethyl)-3-(2,4,5-trimethylphenyl)urea (CID 15137702) is 1-heptyl-1-(thiophen-2-ylmethyl)-3-(2,4,5-trimethylphenyl)urea.
What is the SMILES notation for 1-heptyl-1-(thiophen-2-ylmethyl)-3-(2,4,5-trimethylphenyl)urea?
The canonical SMILES for 1-heptyl-1-(thiophen-2-ylmethyl)-3-(2,4,5-trimethylphenyl)urea is CCCCCCCN(Cc1cccs1)C(=O)Nc1cc(C)c(C)cc1C.
What is the InChIKey of 1-heptyl-1-(thiophen-2-ylmethyl)-3-(2,4,5-trimethylphenyl)urea?
The InChIKey is KFADSCPAQJZRLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N2OS/c1-5-6-7-8-9-12-24(16-20-11-10-13-26-20)22(25)23-21-15-18(3)17(2)14-19(21)4/h10-11,13-15H,5-9,12,16H2,1-4H3,(H,23,25).
What are the key properties of 1-heptyl-1-(thiophen-2-ylmethyl)-3-(2,4,5-trimethylphenyl)urea?
1-heptyl-1-(thiophen-2-ylmethyl)-3-(2,4,5-trimethylphenyl)urea has a molecular weight of 372.58 g/mol, XLogP of 6.68, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-heptyl-1-(thiophen-2-ylmethyl)-3-(2,4,5-trimethylphenyl)urea is sourced from PubChem (CID 15137702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).