1-(3,5-dimethylphenyl)-3-[(1-methylpiperidin-3-yl)methyl]thiourea

C16H25N3S — CID 17171414

IUPAC1-(3,5-dimethylphenyl)-3-[(1-methylpiperidin-3-yl)methyl]thiourea
SMILESCc1cc(C)cc(NC(=S)NCC2CCCN(C)C2)c1
InChIInChI=1S/C16H25N3S/c1-12-7-13(2)9-15(8-12)18-16(20)17-10-14-5-4-6-19(3)11-14/h7-9,14H,4-6,10-11H2,1-3H3,(H2,17,18,20)
InChIKeyQJDPRYCOUYXJFJ-UHFFFAOYSA-N
MW291.46 g/mol
LogP2.93
Rot. Bonds3

About 1-(3,5-dimethylphenyl)-3-[(1-methylpiperidin-3-yl)methyl]thiourea

1-(3,5-dimethylphenyl)-3-[(1-methylpiperidin-3-yl)methyl]thiourea (PubChem CID 17171414) has the molecular formula C16H25N3S and a molecular weight of 291.46 g/mol. Its IUPAC name is 1-(3,5-dimethylphenyl)-3-[(1-methylpiperidin-3-yl)methyl]thiourea.

Molecular Properties

Compound Name1-(3,5-dimethylphenyl)-3-[(1-methylpiperidin-3-yl)methyl]thiourea
PubChem CID17171414
Molecular FormulaC16H25N3S
Molecular Weight291.46 g/mol
Exact Mass291.18
IUPAC Name1-(3,5-dimethylphenyl)-3-[(1-methylpiperidin-3-yl)methyl]thiourea
SMILESCc1cc(C)cc(NC(=S)NCC2CCCN(C)C2)c1
InChIInChI=1S/C16H25N3S/c1-12-7-13(2)9-15(8-12)18-16(20)17-10-14-5-4-6-19(3)11-14/h7-9,14H,4-6,10-11H2,1-3H3,(H2,17,18,20)
InChIKeyQJDPRYCOUYXJFJ-UHFFFAOYSA-N
XLogP2.93
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.46
LogP ≤ 52.93
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-[[(3S)-1-methylpiperidin-3-yl]methyl]-3-(4-phenoxyphenyl)thiourea
CID 41256361
1-(3-methylphenyl)-3-[[(3R)-1-methylpiperidin-3-yl]methyl]urea
CID 41256618
1-(2,3-dimethoxyphenyl)-3-[[(3R)-1-methylpiperidin-3-yl]methyl]thiourea
CID 41256525
1-(cyclohexylmethyl)-3-(3,5-difluoro-4-methylphenyl)thiourea
CID 88970034
1-(3-methoxypropyl)-3-[(1-methylpiperidin-3-yl)methyl]thiourea
CID 115618335
1-(3,5-dimethylphenyl)-3-[2-(2-oxopyrrolidin-1-yl)ethyl]thiourea
CID 100757800
2-[(dimethylamino)methyl]-N-(3,5-dimethylphenyl)pyrrolidine-1-carbothioamide
CID 63402137
2-methyl-4-[(1-methylpiperidin-3-yl)methylamino]benzenecarbothioamide
CID 81276733
2-bromo-3-methyl-N-[(1-methylpiperidin-3-yl)methyl]benzamide
CID 113339088
1-(1-methylpiperidin-3-yl)-N-[(1-methylpyrrolidin-3-yl)methyl]methanamine
CID 62659433
N'-(3,4-dichlorophenyl)-N-[[(3R)-1-methylpiperidin-3-yl]methyl]oxamide
CID 95350092
1-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-3-(3-methylphenyl)thiourea
CID 2408802

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethylphenyl)-3-[(1-methylpiperidin-3-yl)methyl]thiourea?
The IUPAC name of 1-(3,5-dimethylphenyl)-3-[(1-methylpiperidin-3-yl)methyl]thiourea (CID 17171414) is 1-(3,5-dimethylphenyl)-3-[(1-methylpiperidin-3-yl)methyl]thiourea.
What is the SMILES notation for 1-(3,5-dimethylphenyl)-3-[(1-methylpiperidin-3-yl)methyl]thiourea?
The canonical SMILES for 1-(3,5-dimethylphenyl)-3-[(1-methylpiperidin-3-yl)methyl]thiourea is Cc1cc(C)cc(NC(=S)NCC2CCCN(C)C2)c1.
What is the InChIKey of 1-(3,5-dimethylphenyl)-3-[(1-methylpiperidin-3-yl)methyl]thiourea?
The InChIKey is QJDPRYCOUYXJFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3S/c1-12-7-13(2)9-15(8-12)18-16(20)17-10-14-5-4-6-19(3)11-14/h7-9,14H,4-6,10-11H2,1-3H3,(H2,17,18,20).
What are the key properties of 1-(3,5-dimethylphenyl)-3-[(1-methylpiperidin-3-yl)methyl]thiourea?
1-(3,5-dimethylphenyl)-3-[(1-methylpiperidin-3-yl)methyl]thiourea has a molecular weight of 291.46 g/mol, XLogP of 2.93, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethylphenyl)-3-[(1-methylpiperidin-3-yl)methyl]thiourea is sourced from PubChem (CID 17171414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).