1-[3-(4-methylpiperidine-1-carbonyl)phenyl]-3-prop-2-enylthiourea

C17H23N3OS — CID 28637708

IUPAC1-[3-(4-methylpiperidine-1-carbonyl)phenyl]-3-prop-2-enylthiourea
SMILESC=CCNC(=S)Nc1cccc(C(=O)N2CCC(C)CC2)c1
InChIInChI=1S/C17H23N3OS/c1-3-9-18-17(22)19-15-6-4-5-14(12-15)16(21)20-10-7-13(2)8-11-20/h3-6,12-13H,1,7-11H2,2H3,(H2,18,19,22)
InChIKeyNQMAZFJWVOEBJZ-UHFFFAOYSA-N
MW317.46 g/mol
LogP3.03
Rot. Bonds4

About 1-[3-(4-methylpiperidine-1-carbonyl)phenyl]-3-prop-2-enylthiourea

1-[3-(4-methylpiperidine-1-carbonyl)phenyl]-3-prop-2-enylthiourea (PubChem CID 28637708) has the molecular formula C17H23N3OS and a molecular weight of 317.46 g/mol. Its IUPAC name is 1-[3-(4-methylpiperidine-1-carbonyl)phenyl]-3-prop-2-enylthiourea.

Molecular Properties

Compound Name1-[3-(4-methylpiperidine-1-carbonyl)phenyl]-3-prop-2-enylthiourea
PubChem CID28637708
Molecular FormulaC17H23N3OS
Molecular Weight317.46 g/mol
Exact Mass317.16
IUPAC Name1-[3-(4-methylpiperidine-1-carbonyl)phenyl]-3-prop-2-enylthiourea
SMILESC=CCNC(=S)Nc1cccc(C(=O)N2CCC(C)CC2)c1
InChIInChI=1S/C17H23N3OS/c1-3-9-18-17(22)19-15-6-4-5-14(12-15)16(21)20-10-7-13(2)8-11-20/h3-6,12-13H,1,7-11H2,2H3,(H2,18,19,22)
InChIKeyNQMAZFJWVOEBJZ-UHFFFAOYSA-N
XLogP3.03
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.46
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[[3-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioylcarbamoyl]benzoate
CID 28637844
N-[3-(4-methylpiperidine-1-carbonyl)phenyl]benzamide
CID 4019473
1-[3-[(4-methylbenzoyl)amino]benzoyl]-N-prop-2-enylpiperidine-4-carboxamide
CID 46387263
2-anilino-N-[3-(4-methylpiperidine-1-carbonyl)phenyl]acetamide
CID 54810526
N-[[3-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioyl]-4-propan-2-ylbenzamide
CID 28637846
3-(4-methylpiperidine-1-carbonyl)-N-prop-2-enylbenzenesulfonamide
CID 46652326
N-[3-(4-methylpiperidine-1-carbonyl)phenyl]octanamide
CID 43886892
N-tert-butyl-3-(prop-2-enylcarbamothioylamino)benzamide
CID 28639567
N-(4-acetamidophenyl)-2-[3-(4-methylpiperidine-1-carbonyl)anilino]acetamide
CID 54843300
cis-(1S,2R)-2-[[3-(4-methylpiperidine-1-carbonyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 28637437
3-bromo-N-[[4-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioyl]benzamide
CID 54791483
(4-methylpiperidin-1-yl)-(3-prop-2-enoxyphenyl)methanone
CID 2993266

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-methylpiperidine-1-carbonyl)phenyl]-3-prop-2-enylthiourea?
The IUPAC name of 1-[3-(4-methylpiperidine-1-carbonyl)phenyl]-3-prop-2-enylthiourea (CID 28637708) is 1-[3-(4-methylpiperidine-1-carbonyl)phenyl]-3-prop-2-enylthiourea.
What is the SMILES notation for 1-[3-(4-methylpiperidine-1-carbonyl)phenyl]-3-prop-2-enylthiourea?
The canonical SMILES for 1-[3-(4-methylpiperidine-1-carbonyl)phenyl]-3-prop-2-enylthiourea is C=CCNC(=S)Nc1cccc(C(=O)N2CCC(C)CC2)c1.
What is the InChIKey of 1-[3-(4-methylpiperidine-1-carbonyl)phenyl]-3-prop-2-enylthiourea?
The InChIKey is NQMAZFJWVOEBJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3OS/c1-3-9-18-17(22)19-15-6-4-5-14(12-15)16(21)20-10-7-13(2)8-11-20/h3-6,12-13H,1,7-11H2,2H3,(H2,18,19,22).
What are the key properties of 1-[3-(4-methylpiperidine-1-carbonyl)phenyl]-3-prop-2-enylthiourea?
1-[3-(4-methylpiperidine-1-carbonyl)phenyl]-3-prop-2-enylthiourea has a molecular weight of 317.46 g/mol, XLogP of 3.03, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-methylpiperidine-1-carbonyl)phenyl]-3-prop-2-enylthiourea is sourced from PubChem (CID 28637708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).