1-(2-ethylphenyl)-3-[1-(thiophen-2-ylmethyl)piperidin-4-yl]thiourea

C19H25N3S2 — CID 100572362

IUPAC1-(2-ethylphenyl)-3-[1-(thiophen-2-ylmethyl)piperidin-4-yl]thiourea
SMILESCCc1ccccc1NC(=S)NC1CCN(Cc2cccs2)CC1
InChIInChI=1S/C19H25N3S2/c1-2-15-6-3-4-8-18(15)21-19(23)20-16-9-11-22(12-10-16)14-17-7-5-13-24-17/h3-8,13,16H,2,9-12,14H2,1H3,(H2,20,21,23)
InChIKeyRQEJVZUMEPAWMX-UHFFFAOYSA-N
MW359.56 g/mol
LogP4.26
Rot. Bonds5

About 1-(2-ethylphenyl)-3-[1-(thiophen-2-ylmethyl)piperidin-4-yl]thiourea

1-(2-ethylphenyl)-3-[1-(thiophen-2-ylmethyl)piperidin-4-yl]thiourea (PubChem CID 100572362) has the molecular formula C19H25N3S2 and a molecular weight of 359.56 g/mol. Its IUPAC name is 1-(2-ethylphenyl)-3-[1-(thiophen-2-ylmethyl)piperidin-4-yl]thiourea.

Molecular Properties

Compound Name1-(2-ethylphenyl)-3-[1-(thiophen-2-ylmethyl)piperidin-4-yl]thiourea
PubChem CID100572362
Molecular FormulaC19H25N3S2
Molecular Weight359.56 g/mol
Exact Mass359.15
IUPAC Name1-(2-ethylphenyl)-3-[1-(thiophen-2-ylmethyl)piperidin-4-yl]thiourea
SMILESCCc1ccccc1NC(=S)NC1CCN(Cc2cccs2)CC1
InChIInChI=1S/C19H25N3S2/c1-2-15-6-3-4-8-18(15)21-19(23)20-16-9-11-22(12-10-16)14-17-7-5-13-24-17/h3-8,13,16H,2,9-12,14H2,1H3,(H2,20,21,23)
InChIKeyRQEJVZUMEPAWMX-UHFFFAOYSA-N
XLogP4.26
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.56
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(4-phenoxyphenyl)-3-[1-(thiophen-2-ylmethyl)piperidin-4-yl]thiourea
CID 100572115
(2R)-N-cyclopropyl-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]propanamide
CID 8720757
1-(2-chlorophenyl)-3-(1-ethylpiperidin-4-yl)thiourea
CID 17282493
4-chloro-2-(propanoylamino)-N-[1-(thiophen-2-ylmethyl)piperidin-4-yl]benzamide
CID 131912914
N-methyl-1-(thiophen-2-ylmethyl)pyrrolidin-3-amine
CID 60861984
1,3-bis(2-ethylphenyl)thiourea
CID 3034485
N-[1-(2-thiophen-2-ylethyl)piperidin-4-yl]propanamide
CID 118877843
1-(2-methoxyphenyl)-3-[(1S,5S)-9-(thiophen-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]thiourea
CID 98110318
(1S)-N-[1-(thiophen-2-ylmethyl)piperidin-4-yl]-2,3-dihydro-1H-indene-1-carboxamide
CID 99946478
N-[4-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methylamino]cyclohexyl]acetamide
CID 99633253
(2R)-2-(2-propan-2-ylimidazol-1-yl)-N-[1-(thiophen-2-ylmethyl)piperidin-4-yl]propanamide
CID 97277644
5-propan-2-yl-N-[1-(thiophen-2-ylmethyl)piperidin-4-yl]-1,2-oxazole-3-carboxamide
CID 102602829

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethylphenyl)-3-[1-(thiophen-2-ylmethyl)piperidin-4-yl]thiourea?
The IUPAC name of 1-(2-ethylphenyl)-3-[1-(thiophen-2-ylmethyl)piperidin-4-yl]thiourea (CID 100572362) is 1-(2-ethylphenyl)-3-[1-(thiophen-2-ylmethyl)piperidin-4-yl]thiourea.
What is the SMILES notation for 1-(2-ethylphenyl)-3-[1-(thiophen-2-ylmethyl)piperidin-4-yl]thiourea?
The canonical SMILES for 1-(2-ethylphenyl)-3-[1-(thiophen-2-ylmethyl)piperidin-4-yl]thiourea is CCc1ccccc1NC(=S)NC1CCN(Cc2cccs2)CC1.
What is the InChIKey of 1-(2-ethylphenyl)-3-[1-(thiophen-2-ylmethyl)piperidin-4-yl]thiourea?
The InChIKey is RQEJVZUMEPAWMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3S2/c1-2-15-6-3-4-8-18(15)21-19(23)20-16-9-11-22(12-10-16)14-17-7-5-13-24-17/h3-8,13,16H,2,9-12,14H2,1H3,(H2,20,21,23).
What are the key properties of 1-(2-ethylphenyl)-3-[1-(thiophen-2-ylmethyl)piperidin-4-yl]thiourea?
1-(2-ethylphenyl)-3-[1-(thiophen-2-ylmethyl)piperidin-4-yl]thiourea has a molecular weight of 359.56 g/mol, XLogP of 4.26, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethylphenyl)-3-[1-(thiophen-2-ylmethyl)piperidin-4-yl]thiourea is sourced from PubChem (CID 100572362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).