1-(1-methylpiperidin-4-yl)-3-[(1S)-1-naphthalen-2-ylethyl]thiourea

C19H25N3S — CID 97201030

IUPAC1-(1-methylpiperidin-4-yl)-3-[(1S)-1-naphthalen-2-ylethyl]thiourea
SMILESC[C@H](NC(=S)NC1CCN(C)CC1)c1ccc2ccccc2c1
InChIInChI=1S/C19H25N3S/c1-14(16-8-7-15-5-3-4-6-17(15)13-16)20-19(23)21-18-9-11-22(2)12-10-18/h3-8,13-14,18H,9-12H2,1-2H3,(H2,20,21,23)/t14-/m0/s1
InChIKeyXDETZIIBQVCISZ-AWEZNQCLSA-N
MW327.50 g/mol
LogP3.46
Rot. Bonds3

About 1-(1-methylpiperidin-4-yl)-3-[(1S)-1-naphthalen-2-ylethyl]thiourea

1-(1-methylpiperidin-4-yl)-3-[(1S)-1-naphthalen-2-ylethyl]thiourea (PubChem CID 97201030) has the molecular formula C19H25N3S and a molecular weight of 327.50 g/mol. Its IUPAC name is 1-(1-methylpiperidin-4-yl)-3-[(1S)-1-naphthalen-2-ylethyl]thiourea.

Molecular Properties

Compound Name1-(1-methylpiperidin-4-yl)-3-[(1S)-1-naphthalen-2-ylethyl]thiourea
PubChem CID97201030
Molecular FormulaC19H25N3S
Molecular Weight327.50 g/mol
Exact Mass327.18
IUPAC Name1-(1-methylpiperidin-4-yl)-3-[(1S)-1-naphthalen-2-ylethyl]thiourea
SMILESC[C@H](NC(=S)NC1CCN(C)CC1)c1ccc2ccccc2c1
InChIInChI=1S/C19H25N3S/c1-14(16-8-7-15-5-3-4-6-17(15)13-16)20-19(23)21-18-9-11-22(2)12-10-18/h3-8,13-14,18H,9-12H2,1-2H3,(H2,20,21,23)/t14-/m0/s1
InChIKeyXDETZIIBQVCISZ-AWEZNQCLSA-N
XLogP3.46
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.50
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-cyclopentyl-3-[(1R)-1-naphthalen-2-ylethyl]urea
CID 29026952
1-cyclopropyl-3-[1-(3,4-dimethylphenyl)ethyl]thiourea
CID 19675013
1-cyclohexyl-3-(1-phenylethyl)thiourea
CID 2788079
1-cyclohexyl-3-[(1S)-1-phenylethyl]thiourea
CID 724020
1-cyclopentyl-3-[1-(3,4-dimethylphenyl)ethyl]thiourea
CID 19675012
(2S)-1-methyl-N-[(1R)-1-naphthalen-2-ylethyl]pyrrolidine-2-carboxamide
CID 90114971
1-(1-methylpiperidin-4-yl)-3-naphthalen-2-ylurea
CID 78832160
1-[(1S)-1-naphthalen-2-ylethyl]-3-[(4S)-oxepan-4-yl]urea
CID 124614578
N-(1-naphthalen-2-ylethyl)cyclobutanamine
CID 62415710
1-cyclopropyl-3-[1-(4-ethylphenyl)ethyl]thiourea
CID 19675096
2-[methyl-(1-methylpiperidin-4-yl)amino]-1-naphthalen-2-ylethanol
CID 82216002
N-[(1S)-1-naphthalen-2-ylethyl]-2-[4,7,10-tris[2-[[(1S)-1-naphthalen-2-ylethyl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetamide
CID 102115111

Frequently Asked Questions

What is the IUPAC name of 1-(1-methylpiperidin-4-yl)-3-[(1S)-1-naphthalen-2-ylethyl]thiourea?
The IUPAC name of 1-(1-methylpiperidin-4-yl)-3-[(1S)-1-naphthalen-2-ylethyl]thiourea (CID 97201030) is 1-(1-methylpiperidin-4-yl)-3-[(1S)-1-naphthalen-2-ylethyl]thiourea.
What is the SMILES notation for 1-(1-methylpiperidin-4-yl)-3-[(1S)-1-naphthalen-2-ylethyl]thiourea?
The canonical SMILES for 1-(1-methylpiperidin-4-yl)-3-[(1S)-1-naphthalen-2-ylethyl]thiourea is C[C@H](NC(=S)NC1CCN(C)CC1)c1ccc2ccccc2c1.
What is the InChIKey of 1-(1-methylpiperidin-4-yl)-3-[(1S)-1-naphthalen-2-ylethyl]thiourea?
The InChIKey is XDETZIIBQVCISZ-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H25N3S/c1-14(16-8-7-15-5-3-4-6-17(15)13-16)20-19(23)21-18-9-11-22(2)12-10-18/h3-8,13-14,18H,9-12H2,1-2H3,(H2,20,21,23)/t14-/m0/s1.
What are the key properties of 1-(1-methylpiperidin-4-yl)-3-[(1S)-1-naphthalen-2-ylethyl]thiourea?
1-(1-methylpiperidin-4-yl)-3-[(1S)-1-naphthalen-2-ylethyl]thiourea has a molecular weight of 327.50 g/mol, XLogP of 3.46, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methylpiperidin-4-yl)-3-[(1S)-1-naphthalen-2-ylethyl]thiourea is sourced from PubChem (CID 97201030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).