1-(1-methylpiperidin-4-yl)-3-(4-prop-2-enoxyphenyl)thiourea

C16H23N3OS — CID 100754975

IUPAC1-(1-methylpiperidin-4-yl)-3-(4-prop-2-enoxyphenyl)thiourea
SMILESC=CCOc1ccc(NC(=S)NC2CCN(C)CC2)cc1
InChIInChI=1S/C16H23N3OS/c1-3-12-20-15-6-4-13(5-7-15)17-16(21)18-14-8-10-19(2)11-9-14/h3-7,14H,1,8-12H2,2H3,(H2,17,18,21)
InChIKeyOKMAARVLBXUADY-UHFFFAOYSA-N
MW305.45 g/mol
LogP2.63
Rot. Bonds5

About 1-(1-methylpiperidin-4-yl)-3-(4-prop-2-enoxyphenyl)thiourea

1-(1-methylpiperidin-4-yl)-3-(4-prop-2-enoxyphenyl)thiourea (PubChem CID 100754975) has the molecular formula C16H23N3OS and a molecular weight of 305.45 g/mol. Its IUPAC name is 1-(1-methylpiperidin-4-yl)-3-(4-prop-2-enoxyphenyl)thiourea.

Molecular Properties

Compound Name1-(1-methylpiperidin-4-yl)-3-(4-prop-2-enoxyphenyl)thiourea
PubChem CID100754975
Molecular FormulaC16H23N3OS
Molecular Weight305.45 g/mol
Exact Mass305.16
IUPAC Name1-(1-methylpiperidin-4-yl)-3-(4-prop-2-enoxyphenyl)thiourea
SMILESC=CCOc1ccc(NC(=S)NC2CCN(C)CC2)cc1
InChIInChI=1S/C16H23N3OS/c1-3-12-20-15-6-4-13(5-7-15)17-16(21)18-14-8-10-19(2)11-9-14/h3-7,14H,1,8-12H2,2H3,(H2,17,18,21)
InChIKeyOKMAARVLBXUADY-UHFFFAOYSA-N
XLogP2.63
TPSA36.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.45
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

1-cyclopentyl-3-(4-prop-2-enoxyphenyl)thiourea
CID 100582894
1-(4-prop-2-enoxyphenyl)-3-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]thiourea
CID 100642176
1-cyclopropyl-3-(3-prop-2-enoxyphenyl)thiourea
CID 47511985
1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-(4-prop-2-enoxyphenyl)thiourea
CID 125044895
1-cycloheptyl-3-(4-ethoxyphenyl)thiourea
CID 8627943
1-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-3-(4-prop-2-enoxyphenyl)thiourea
CID 100737512
1-(2-methoxyethyl)-3-(4-prop-2-enoxyphenyl)thiourea
CID 100584082
1-(4-bromo-3-chlorophenyl)-3-(1-methylpiperidin-4-yl)thiourea
CID 100754869
N-phenyl-4-[(4-prop-2-enoxybenzoyl)amino]piperidine-1-carboxamide
CID 46588527
1-(2-cyclohexylsulfanylethyl)-3-(4-prop-2-enoxyphenyl)thiourea
CID 100603032
1-cyclohexyl-3-[4-(4-methylpiperazine-1-carbonyl)phenyl]thiourea
CID 47510342
3-cyclohexyl-N-[(4-prop-2-enoxyphenyl)carbamothioyl]propanamide
CID 4952642

Frequently Asked Questions

What is the IUPAC name of 1-(1-methylpiperidin-4-yl)-3-(4-prop-2-enoxyphenyl)thiourea?
The IUPAC name of 1-(1-methylpiperidin-4-yl)-3-(4-prop-2-enoxyphenyl)thiourea (CID 100754975) is 1-(1-methylpiperidin-4-yl)-3-(4-prop-2-enoxyphenyl)thiourea.
What is the SMILES notation for 1-(1-methylpiperidin-4-yl)-3-(4-prop-2-enoxyphenyl)thiourea?
The canonical SMILES for 1-(1-methylpiperidin-4-yl)-3-(4-prop-2-enoxyphenyl)thiourea is C=CCOc1ccc(NC(=S)NC2CCN(C)CC2)cc1.
What is the InChIKey of 1-(1-methylpiperidin-4-yl)-3-(4-prop-2-enoxyphenyl)thiourea?
The InChIKey is OKMAARVLBXUADY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3OS/c1-3-12-20-15-6-4-13(5-7-15)17-16(21)18-14-8-10-19(2)11-9-14/h3-7,14H,1,8-12H2,2H3,(H2,17,18,21).
What are the key properties of 1-(1-methylpiperidin-4-yl)-3-(4-prop-2-enoxyphenyl)thiourea?
1-(1-methylpiperidin-4-yl)-3-(4-prop-2-enoxyphenyl)thiourea has a molecular weight of 305.45 g/mol, XLogP of 2.63, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methylpiperidin-4-yl)-3-(4-prop-2-enoxyphenyl)thiourea is sourced from PubChem (CID 100754975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).