3-(5-chloro-2,3-dihydro-1H-inden-1-yl)-1-prop-2-enyl-1-(thiophen-2-ylmethyl)urea

C18H19ClN2OS — CID 60580727

IUPAC3-(5-chloro-2,3-dihydro-1H-inden-1-yl)-1-prop-2-enyl-1-(thiophen-2-ylmethyl)urea
SMILESC=CCN(Cc1cccs1)C(=O)NC1CCc2cc(Cl)ccc21
InChIInChI=1S/C18H19ClN2OS/c1-2-9-21(12-15-4-3-10-23-15)18(22)20-17-8-5-13-11-14(19)6-7-16(13)17/h2-4,6-7,10-11,17H,1,5,8-9,12H2,(H,20,22)
InChIKeyOCMQLSVKDHATIC-UHFFFAOYSA-N
MW346.88 g/mol
LogP4.79
Rot. Bonds5

About 3-(5-chloro-2,3-dihydro-1H-inden-1-yl)-1-prop-2-enyl-1-(thiophen-2-ylmethyl)urea

3-(5-chloro-2,3-dihydro-1H-inden-1-yl)-1-prop-2-enyl-1-(thiophen-2-ylmethyl)urea (PubChem CID 60580727) has the molecular formula C18H19ClN2OS and a molecular weight of 346.88 g/mol. Its IUPAC name is 3-(5-chloro-2,3-dihydro-1H-inden-1-yl)-1-prop-2-enyl-1-(thiophen-2-ylmethyl)urea.

Molecular Properties

Compound Name3-(5-chloro-2,3-dihydro-1H-inden-1-yl)-1-prop-2-enyl-1-(thiophen-2-ylmethyl)urea
PubChem CID60580727
Molecular FormulaC18H19ClN2OS
Molecular Weight346.88 g/mol
Exact Mass346.09
IUPAC Name3-(5-chloro-2,3-dihydro-1H-inden-1-yl)-1-prop-2-enyl-1-(thiophen-2-ylmethyl)urea
SMILESC=CCN(Cc1cccs1)C(=O)NC1CCc2cc(Cl)ccc21
InChIInChI=1S/C18H19ClN2OS/c1-2-9-21(12-15-4-3-10-23-15)18(22)20-17-8-5-13-11-14(19)6-7-16(13)17/h2-4,6-7,10-11,17H,1,5,8-9,12H2,(H,20,22)
InChIKeyOCMQLSVKDHATIC-UHFFFAOYSA-N
XLogP4.79
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.88
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(5-chloro-2,3-dihydro-1H-inden-1-yl)-1-(2-hydroxyethyl)-1-propylurea
CID 110904145
N-cyclohexyl-3-[[prop-2-enyl(thiophen-2-ylmethyl)carbamoyl]amino]propanamide
CID 60547622
N-prop-2-enyl-N-(thiophen-2-ylmethyl)piperidine-4-carboxamide;hydrochloride
CID 119271491
3-(2,3-dihydro-1H-inden-1-yl)-1-(2-hydroxyethyl)-1-prop-2-enylurea
CID 111424123
N-[2-[[(1S)-5-chloro-2,3-dihydro-1H-inden-1-yl]amino]-2-oxoethyl]-N-methylprop-2-enamide
CID 138037756
2-amino-N-(5-chloro-2,3-dihydro-1H-inden-1-yl)acetamide
CID 119300808
1-amino-N-(5-chloro-2,3-dihydro-1H-inden-1-yl)cyclopropane-1-carboxamide
CID 91645508
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-methyl-[2-oxo-2-[prop-2-enyl(thiophen-2-ylmethyl)amino]ethyl]azanium
CID 8557785
2-[1-(3-chlorophenyl)tetrazol-5-yl]sulfanyl-N-prop-2-enyl-N-(thiophen-2-ylmethyl)acetamide
CID 8860506
2,4-difluoro-N-[3-oxo-3-[prop-2-enyl(thiophen-2-ylmethyl)amino]propyl]benzamide
CID 32769873
N-(5-chloro-2,3-dihydro-1H-inden-1-yl)-N',N'-dipropylpentanediamide
CID 56552307
N-(5-chloro-2,3-dihydro-1H-inden-1-yl)-2-hydroxy-3-methylbenzamide
CID 155283136

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-2,3-dihydro-1H-inden-1-yl)-1-prop-2-enyl-1-(thiophen-2-ylmethyl)urea?
The IUPAC name of 3-(5-chloro-2,3-dihydro-1H-inden-1-yl)-1-prop-2-enyl-1-(thiophen-2-ylmethyl)urea (CID 60580727) is 3-(5-chloro-2,3-dihydro-1H-inden-1-yl)-1-prop-2-enyl-1-(thiophen-2-ylmethyl)urea.
What is the SMILES notation for 3-(5-chloro-2,3-dihydro-1H-inden-1-yl)-1-prop-2-enyl-1-(thiophen-2-ylmethyl)urea?
The canonical SMILES for 3-(5-chloro-2,3-dihydro-1H-inden-1-yl)-1-prop-2-enyl-1-(thiophen-2-ylmethyl)urea is C=CCN(Cc1cccs1)C(=O)NC1CCc2cc(Cl)ccc21.
What is the InChIKey of 3-(5-chloro-2,3-dihydro-1H-inden-1-yl)-1-prop-2-enyl-1-(thiophen-2-ylmethyl)urea?
The InChIKey is OCMQLSVKDHATIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2OS/c1-2-9-21(12-15-4-3-10-23-15)18(22)20-17-8-5-13-11-14(19)6-7-16(13)17/h2-4,6-7,10-11,17H,1,5,8-9,12H2,(H,20,22).
What are the key properties of 3-(5-chloro-2,3-dihydro-1H-inden-1-yl)-1-prop-2-enyl-1-(thiophen-2-ylmethyl)urea?
3-(5-chloro-2,3-dihydro-1H-inden-1-yl)-1-prop-2-enyl-1-(thiophen-2-ylmethyl)urea has a molecular weight of 346.88 g/mol, XLogP of 4.79, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-2,3-dihydro-1H-inden-1-yl)-1-prop-2-enyl-1-(thiophen-2-ylmethyl)urea is sourced from PubChem (CID 60580727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).