1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[(1-thiophen-2-ylcyclohexyl)methyl]urea

C18H26N2O2S — CID 111631122

IUPAC1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[(1-thiophen-2-ylcyclohexyl)methyl]urea
SMILESO=C(NCC1(c2cccs2)CCCCC1)N[C@@H]1C=C[C@H](CO)C1
InChIInChI=1S/C18H26N2O2S/c21-12-14-6-7-15(11-14)20-17(22)19-13-18(8-2-1-3-9-18)16-5-4-10-23-16/h4-7,10,14-15,21H,1-3,8-9,11-13H2,(H2,19,20,22)/t14-,15+/m0/s1
InChIKeyBABBWIHKTVLMNP-LSDHHAIUSA-N
MW334.49 g/mol
LogP3.19
Rot. Bonds5

About 1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[(1-thiophen-2-ylcyclohexyl)methyl]urea

1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[(1-thiophen-2-ylcyclohexyl)methyl]urea (PubChem CID 111631122) has the molecular formula C18H26N2O2S and a molecular weight of 334.49 g/mol. Its IUPAC name is 1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[(1-thiophen-2-ylcyclohexyl)methyl]urea.

Molecular Properties

Compound Name1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[(1-thiophen-2-ylcyclohexyl)methyl]urea
PubChem CID111631122
Molecular FormulaC18H26N2O2S
Molecular Weight334.49 g/mol
Exact Mass334.17
IUPAC Name1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[(1-thiophen-2-ylcyclohexyl)methyl]urea
SMILESO=C(NCC1(c2cccs2)CCCCC1)N[C@@H]1C=C[C@H](CO)C1
InChIInChI=1S/C18H26N2O2S/c21-12-14-6-7-15(11-14)20-17(22)19-13-18(8-2-1-3-9-18)16-5-4-10-23-16/h4-7,10,14-15,21H,1-3,8-9,11-13H2,(H2,19,20,22)/t14-,15+/m0/s1
InChIKeyBABBWIHKTVLMNP-LSDHHAIUSA-N
XLogP3.19
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.49
LogP ≤ 53.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(4-hydroxycyclohexyl)-3-[(1-thiophen-2-ylcyclohexyl)methyl]urea
CID 111440825
1-cyclohexyl-3-[(1-thiophen-2-ylcyclopropyl)methyl]urea
CID 30522444
(2R)-2-amino-N-[(1-thiophen-2-ylcyclohexyl)methyl]propanamide
CID 119332541
4-(aminomethyl)-N-[(1-thiophen-2-ylcyclohexyl)methyl]benzamide
CID 119332535
(2S)-5-oxo-N-[(1-thiophen-2-ylcyclohexyl)methyl]pyrrolidine-2-carboxamide
CID 94221439
1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[(2S)-1-thiophen-2-ylpropan-2-yl]urea
CID 124508146
2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[(1-thiophen-2-ylcyclohexyl)methyl]acetamide;hydrochloride
CID 119799189
N-[(1-thiophen-2-ylcycloheptyl)methyl]propan-2-amine
CID 55095998
N-[(1-thiophen-2-ylcyclohexyl)methyl]cyclopropanamine
CID 62595162
1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[(E)-3-phenylprop-2-enyl]urea
CID 111631019
3-thiophen-2-yl-N-[(1-thiophen-2-ylcyclopentyl)methyl]prop-2-enamide
CID 71960903
7-amino-N-[(1-thiophen-2-ylcyclohexyl)methyl]heptanamide;hydrochloride
CID 119799163

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[(1-thiophen-2-ylcyclohexyl)methyl]urea?
The IUPAC name of 1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[(1-thiophen-2-ylcyclohexyl)methyl]urea (CID 111631122) is 1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[(1-thiophen-2-ylcyclohexyl)methyl]urea.
What is the SMILES notation for 1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[(1-thiophen-2-ylcyclohexyl)methyl]urea?
The canonical SMILES for 1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[(1-thiophen-2-ylcyclohexyl)methyl]urea is O=C(NCC1(c2cccs2)CCCCC1)N[C@@H]1C=C[C@H](CO)C1.
What is the InChIKey of 1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[(1-thiophen-2-ylcyclohexyl)methyl]urea?
The InChIKey is BABBWIHKTVLMNP-LSDHHAIUSA-N. The full InChI is InChI=1S/C18H26N2O2S/c21-12-14-6-7-15(11-14)20-17(22)19-13-18(8-2-1-3-9-18)16-5-4-10-23-16/h4-7,10,14-15,21H,1-3,8-9,11-13H2,(H2,19,20,22)/t14-,15+/m0/s1.
What are the key properties of 1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[(1-thiophen-2-ylcyclohexyl)methyl]urea?
1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[(1-thiophen-2-ylcyclohexyl)methyl]urea has a molecular weight of 334.49 g/mol, XLogP of 3.19, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[(1-thiophen-2-ylcyclohexyl)methyl]urea is sourced from PubChem (CID 111631122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).