1-cyclopropyl-3-[[2-(propoxymethyl)phenyl]methyl]-1-(thiophen-2-ylmethyl)urea

C20H26N2O2S — CID 87007968

IUPAC1-cyclopropyl-3-[[2-(propoxymethyl)phenyl]methyl]-1-(thiophen-2-ylmethyl)urea
SMILESCCCOCc1ccccc1CNC(=O)N(Cc1cccs1)C1CC1
InChIInChI=1S/C20H26N2O2S/c1-2-11-24-15-17-7-4-3-6-16(17)13-21-20(23)22(18-9-10-18)14-19-8-5-12-25-19/h3-8,12,18H,2,9-11,13-15H2,1H3,(H,21,23)
InChIKeyNDKKQHYVDOOJMY-UHFFFAOYSA-N
MW358.51 g/mol
LogP4.55
Rot. Bonds9

About 1-cyclopropyl-3-[[2-(propoxymethyl)phenyl]methyl]-1-(thiophen-2-ylmethyl)urea

1-cyclopropyl-3-[[2-(propoxymethyl)phenyl]methyl]-1-(thiophen-2-ylmethyl)urea (PubChem CID 87007968) has the molecular formula C20H26N2O2S and a molecular weight of 358.51 g/mol. Its IUPAC name is 1-cyclopropyl-3-[[2-(propoxymethyl)phenyl]methyl]-1-(thiophen-2-ylmethyl)urea.

Molecular Properties

Compound Name1-cyclopropyl-3-[[2-(propoxymethyl)phenyl]methyl]-1-(thiophen-2-ylmethyl)urea
PubChem CID87007968
Molecular FormulaC20H26N2O2S
Molecular Weight358.51 g/mol
Exact Mass358.17
IUPAC Name1-cyclopropyl-3-[[2-(propoxymethyl)phenyl]methyl]-1-(thiophen-2-ylmethyl)urea
SMILESCCCOCc1ccccc1CNC(=O)N(Cc1cccs1)C1CC1
InChIInChI=1S/C20H26N2O2S/c1-2-11-24-15-17-7-4-3-6-16(17)13-21-20(23)22(18-9-10-18)14-19-8-5-12-25-19/h3-8,12,18H,2,9-11,13-15H2,1H3,(H,21,23)
InChIKeyNDKKQHYVDOOJMY-UHFFFAOYSA-N
XLogP4.55
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.51
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-cyclopropyl-3-[(2-morpholin-4-yl-3-pyridinyl)methyl]-1-(thiophen-2-ylmethyl)urea
CID 55797626
2-[[[cyclopropyl(thiophen-2-ylmethyl)carbamoyl]amino]methyl]butanoic acid
CID 65223201
3-tert-butyl-1-cyclopropyl-1-(thiophen-2-ylmethyl)urea
CID 113224633
3-[[cyclopropyl(thiophen-2-ylmethyl)carbamoyl]amino]-2-methoxypropanoic acid
CID 106109863
2-[cyclopentyl(ethyl)amino]-N-[[2-(propoxymethyl)phenyl]methyl]acetamide
CID 87017404
N-cyclopropyl-3,4-dipropoxy-N-(thiophen-2-ylmethyl)benzamide
CID 55581078
2-[[cyclopropyl(thiophen-2-ylmethyl)carbamoyl]amino]-4-methoxybutanoic acid
CID 62478659
2-hydroxy-N-[[2-(propoxymethyl)phenyl]methyl]cyclopentane-1-carboxamide
CID 110015310
2-(cyclopropylmethylamino)-N-[[2-(propoxymethyl)phenyl]methyl]acetamide;hydrochloride
CID 119734225
(2S)-2-[[cyclopropyl(thiophen-2-ylmethyl)carbamoyl]amino]-3-methylpentanoic acid
CID 61449382
3-[(4-fluorophenyl)methyl]-1-(oxan-4-yl)-1-(thiophen-2-ylmethyl)urea
CID 73167821
N-cyclopropyl-5-(methoxymethyl)-N-(thiophen-2-ylmethyl)furan-2-carboxamide
CID 78852303

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-3-[[2-(propoxymethyl)phenyl]methyl]-1-(thiophen-2-ylmethyl)urea?
The IUPAC name of 1-cyclopropyl-3-[[2-(propoxymethyl)phenyl]methyl]-1-(thiophen-2-ylmethyl)urea (CID 87007968) is 1-cyclopropyl-3-[[2-(propoxymethyl)phenyl]methyl]-1-(thiophen-2-ylmethyl)urea.
What is the SMILES notation for 1-cyclopropyl-3-[[2-(propoxymethyl)phenyl]methyl]-1-(thiophen-2-ylmethyl)urea?
The canonical SMILES for 1-cyclopropyl-3-[[2-(propoxymethyl)phenyl]methyl]-1-(thiophen-2-ylmethyl)urea is CCCOCc1ccccc1CNC(=O)N(Cc1cccs1)C1CC1.
What is the InChIKey of 1-cyclopropyl-3-[[2-(propoxymethyl)phenyl]methyl]-1-(thiophen-2-ylmethyl)urea?
The InChIKey is NDKKQHYVDOOJMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O2S/c1-2-11-24-15-17-7-4-3-6-16(17)13-21-20(23)22(18-9-10-18)14-19-8-5-12-25-19/h3-8,12,18H,2,9-11,13-15H2,1H3,(H,21,23).
What are the key properties of 1-cyclopropyl-3-[[2-(propoxymethyl)phenyl]methyl]-1-(thiophen-2-ylmethyl)urea?
1-cyclopropyl-3-[[2-(propoxymethyl)phenyl]methyl]-1-(thiophen-2-ylmethyl)urea has a molecular weight of 358.51 g/mol, XLogP of 4.55, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-3-[[2-(propoxymethyl)phenyl]methyl]-1-(thiophen-2-ylmethyl)urea is sourced from PubChem (CID 87007968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).