1-[(5-chlorothiophen-2-yl)methyl]-3-(1-methylpiperidin-3-yl)-1-prop-2-enylurea

C15H22ClN3OS — CID 75416862

IUPAC1-[(5-chlorothiophen-2-yl)methyl]-3-(1-methylpiperidin-3-yl)-1-prop-2-enylurea
SMILESC=CCN(Cc1ccc(Cl)s1)C(=O)NC1CCCN(C)C1
InChIInChI=1S/C15H22ClN3OS/c1-3-8-19(11-13-6-7-14(16)21-13)15(20)17-12-5-4-9-18(2)10-12/h3,6-7,12H,1,4-5,8-11H2,2H3,(H,17,20)
InChIKeyJCEZBAANQMIDED-UHFFFAOYSA-N
MW327.88 g/mol
LogP3.19
Rot. Bonds5

About 1-[(5-chlorothiophen-2-yl)methyl]-3-(1-methylpiperidin-3-yl)-1-prop-2-enylurea

1-[(5-chlorothiophen-2-yl)methyl]-3-(1-methylpiperidin-3-yl)-1-prop-2-enylurea (PubChem CID 75416862) has the molecular formula C15H22ClN3OS and a molecular weight of 327.88 g/mol. Its IUPAC name is 1-[(5-chlorothiophen-2-yl)methyl]-3-(1-methylpiperidin-3-yl)-1-prop-2-enylurea.

Molecular Properties

Compound Name1-[(5-chlorothiophen-2-yl)methyl]-3-(1-methylpiperidin-3-yl)-1-prop-2-enylurea
PubChem CID75416862
Molecular FormulaC15H22ClN3OS
Molecular Weight327.88 g/mol
Exact Mass327.12
IUPAC Name1-[(5-chlorothiophen-2-yl)methyl]-3-(1-methylpiperidin-3-yl)-1-prop-2-enylurea
SMILESC=CCN(Cc1ccc(Cl)s1)C(=O)NC1CCCN(C)C1
InChIInChI=1S/C15H22ClN3OS/c1-3-8-19(11-13-6-7-14(16)21-13)15(20)17-12-5-4-9-18(2)10-12/h3,6-7,12H,1,4-5,8-11H2,2H3,(H,17,20)
InChIKeyJCEZBAANQMIDED-UHFFFAOYSA-N
XLogP3.19
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.88
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-chlorothiophen-2-yl)methyl]-3-(1-methylpiperidin-3-yl)-1-prop-2-enylurea?
The IUPAC name of 1-[(5-chlorothiophen-2-yl)methyl]-3-(1-methylpiperidin-3-yl)-1-prop-2-enylurea (CID 75416862) is 1-[(5-chlorothiophen-2-yl)methyl]-3-(1-methylpiperidin-3-yl)-1-prop-2-enylurea.
What is the SMILES notation for 1-[(5-chlorothiophen-2-yl)methyl]-3-(1-methylpiperidin-3-yl)-1-prop-2-enylurea?
The canonical SMILES for 1-[(5-chlorothiophen-2-yl)methyl]-3-(1-methylpiperidin-3-yl)-1-prop-2-enylurea is C=CCN(Cc1ccc(Cl)s1)C(=O)NC1CCCN(C)C1.
What is the InChIKey of 1-[(5-chlorothiophen-2-yl)methyl]-3-(1-methylpiperidin-3-yl)-1-prop-2-enylurea?
The InChIKey is JCEZBAANQMIDED-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClN3OS/c1-3-8-19(11-13-6-7-14(16)21-13)15(20)17-12-5-4-9-18(2)10-12/h3,6-7,12H,1,4-5,8-11H2,2H3,(H,17,20).
What are the key properties of 1-[(5-chlorothiophen-2-yl)methyl]-3-(1-methylpiperidin-3-yl)-1-prop-2-enylurea?
1-[(5-chlorothiophen-2-yl)methyl]-3-(1-methylpiperidin-3-yl)-1-prop-2-enylurea has a molecular weight of 327.88 g/mol, XLogP of 3.19, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-chlorothiophen-2-yl)methyl]-3-(1-methylpiperidin-3-yl)-1-prop-2-enylurea is sourced from PubChem (CID 75416862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).