1-(2-ethyl-6-methylphenyl)-3-[(1-prop-2-enoylpiperidine-3-carbonyl)amino]thiourea

C19H26N4O2S — CID 166287450

IUPAC1-(2-ethyl-6-methylphenyl)-3-[(1-prop-2-enoylpiperidine-3-carbonyl)amino]thiourea
SMILESC=CC(=O)N1CCCC(C(=O)NNC(=S)Nc2c(C)cccc2CC)C1
InChIInChI=1S/C19H26N4O2S/c1-4-14-9-6-8-13(3)17(14)20-19(26)22-21-18(25)15-10-7-11-23(12-15)16(24)5-2/h5-6,8-9,15H,2,4,7,10-12H2,1,3H3,(H,21,25)(H2,20,22,26)
InChIKeyISKLGUPVCYWOCC-UHFFFAOYSA-N
MW374.51 g/mol
LogP2.30
Rot. Bonds4

About 1-(2-ethyl-6-methylphenyl)-3-[(1-prop-2-enoylpiperidine-3-carbonyl)amino]thiourea

1-(2-ethyl-6-methylphenyl)-3-[(1-prop-2-enoylpiperidine-3-carbonyl)amino]thiourea (PubChem CID 166287450) has the molecular formula C19H26N4O2S and a molecular weight of 374.51 g/mol. Its IUPAC name is 1-(2-ethyl-6-methylphenyl)-3-[(1-prop-2-enoylpiperidine-3-carbonyl)amino]thiourea.

Molecular Properties

Compound Name1-(2-ethyl-6-methylphenyl)-3-[(1-prop-2-enoylpiperidine-3-carbonyl)amino]thiourea
PubChem CID166287450
Molecular FormulaC19H26N4O2S
Molecular Weight374.51 g/mol
Exact Mass374.18
IUPAC Name1-(2-ethyl-6-methylphenyl)-3-[(1-prop-2-enoylpiperidine-3-carbonyl)amino]thiourea
SMILESC=CC(=O)N1CCCC(C(=O)NNC(=S)Nc2c(C)cccc2CC)C1
InChIInChI=1S/C19H26N4O2S/c1-4-14-9-6-8-13(3)17(14)20-19(26)22-21-18(25)15-10-7-11-23(12-15)16(24)5-2/h5-6,8-9,15H,2,4,7,10-12H2,1,3H3,(H,21,25)(H2,20,22,26)
InChIKeyISKLGUPVCYWOCC-UHFFFAOYSA-N
XLogP2.30
TPSA73.47 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.51
LogP ≤ 52.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-(2-ethyl-6-methylphenyl)-1-propanoylpiperidine-3-carboxamide
CID 60527195
N-(2-ethyl-6-methylphenyl)-3-hydroxypiperidine-1-carboxamide
CID 47192750
(3R)-1-(dimethylsulfamoyl)-N-(2-ethyl-6-methylphenyl)piperidine-3-carboxamide
CID 94011647
N'-(2-chloro-6-fluorobenzoyl)-1-prop-2-enoylpiperidine-3-carbohydrazide
CID 166413000
1-[[2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]acetyl]amino]-3-(2-ethyl-6-methylphenyl)thiourea
CID 21174233
(3R)-N-(2-ethyl-6-methylphenyl)-1-[(4-fluorophenyl)methyl]piperidine-3-carboxamide
CID 93492077
1-(cyclohexanecarbonylamino)-3-(2-ethylphenyl)thiourea
CID 8000921
1-[[(3S)-1-acetylpiperidine-3-carbonyl]amino]-3-(4-butylphenyl)thiourea
CID 9272620
N-(5-ethyl-4-phenyl-1,3-thiazol-2-yl)-1-prop-2-enoylpiperidine-3-carboxamide
CID 167971343
(3S)-N-(2-phenylpropyl)-1-prop-2-enoylpiperidine-3-carboxamide
CID 172889923
N-(2-ethyl-6-methylphenyl)-4-(4-formylpiperazine-1-carbonyl)cyclohexane-1-carboxamide
CID 109147639
N-[(2,6-diethylphenyl)carbamothioyl]cyclopropanecarboxamide
CID 110191073

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethyl-6-methylphenyl)-3-[(1-prop-2-enoylpiperidine-3-carbonyl)amino]thiourea?
The IUPAC name of 1-(2-ethyl-6-methylphenyl)-3-[(1-prop-2-enoylpiperidine-3-carbonyl)amino]thiourea (CID 166287450) is 1-(2-ethyl-6-methylphenyl)-3-[(1-prop-2-enoylpiperidine-3-carbonyl)amino]thiourea.
What is the SMILES notation for 1-(2-ethyl-6-methylphenyl)-3-[(1-prop-2-enoylpiperidine-3-carbonyl)amino]thiourea?
The canonical SMILES for 1-(2-ethyl-6-methylphenyl)-3-[(1-prop-2-enoylpiperidine-3-carbonyl)amino]thiourea is C=CC(=O)N1CCCC(C(=O)NNC(=S)Nc2c(C)cccc2CC)C1.
What is the InChIKey of 1-(2-ethyl-6-methylphenyl)-3-[(1-prop-2-enoylpiperidine-3-carbonyl)amino]thiourea?
The InChIKey is ISKLGUPVCYWOCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O2S/c1-4-14-9-6-8-13(3)17(14)20-19(26)22-21-18(25)15-10-7-11-23(12-15)16(24)5-2/h5-6,8-9,15H,2,4,7,10-12H2,1,3H3,(H,21,25)(H2,20,22,26).
What are the key properties of 1-(2-ethyl-6-methylphenyl)-3-[(1-prop-2-enoylpiperidine-3-carbonyl)amino]thiourea?
1-(2-ethyl-6-methylphenyl)-3-[(1-prop-2-enoylpiperidine-3-carbonyl)amino]thiourea has a molecular weight of 374.51 g/mol, XLogP of 2.30, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethyl-6-methylphenyl)-3-[(1-prop-2-enoylpiperidine-3-carbonyl)amino]thiourea is sourced from PubChem (CID 166287450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).