1-[3-(3,5-dimethylpiperidin-1-yl)propyl]-3-pyridin-4-ylthiourea

C16H26N4S — CID 133216794

IUPAC1-[3-(3,5-dimethylpiperidin-1-yl)propyl]-3-pyridin-4-ylthiourea
SMILESCC1CC(C)CN(CCCNC(=S)Nc2ccncc2)C1
InChIInChI=1S/C16H26N4S/c1-13-10-14(2)12-20(11-13)9-3-6-18-16(21)19-15-4-7-17-8-5-15/h4-5,7-8,13-14H,3,6,9-12H2,1-2H3,(H2,17,18,19,21)
InChIKeyMCQJSASLPMSNIZ-UHFFFAOYSA-N
MW306.48 g/mol
LogP2.74
Rot. Bonds5

About 1-[3-(3,5-dimethylpiperidin-1-yl)propyl]-3-pyridin-4-ylthiourea

1-[3-(3,5-dimethylpiperidin-1-yl)propyl]-3-pyridin-4-ylthiourea (PubChem CID 133216794) has the molecular formula C16H26N4S and a molecular weight of 306.48 g/mol. Its IUPAC name is 1-[3-(3,5-dimethylpiperidin-1-yl)propyl]-3-pyridin-4-ylthiourea.

Molecular Properties

Compound Name1-[3-(3,5-dimethylpiperidin-1-yl)propyl]-3-pyridin-4-ylthiourea
PubChem CID133216794
Molecular FormulaC16H26N4S
Molecular Weight306.48 g/mol
Exact Mass306.19
IUPAC Name1-[3-(3,5-dimethylpiperidin-1-yl)propyl]-3-pyridin-4-ylthiourea
SMILESCC1CC(C)CN(CCCNC(=S)Nc2ccncc2)C1
InChIInChI=1S/C16H26N4S/c1-13-10-14(2)12-20(11-13)9-3-6-18-16(21)19-15-4-7-17-8-5-15/h4-5,7-8,13-14H,3,6,9-12H2,1-2H3,(H2,17,18,19,21)
InChIKeyMCQJSASLPMSNIZ-UHFFFAOYSA-N
XLogP2.74
TPSA40.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.48
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-3-(4-fluorophenyl)thiourea
CID 100736580
1-(3,4-dimethoxyphenyl)-3-[3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propyl]thiourea
CID 100736521
1-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-3-[3-(trifluoromethyl)phenyl]thiourea
CID 100736490
1-(4-cyclopentyloxyphenyl)-3-[3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propyl]thiourea
CID 100737565
1-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-3-(4-prop-2-enoxyphenyl)thiourea
CID 100737512
methyl 2-chloro-5-[3-(3,5-dimethylpiperidin-1-yl)propylcarbamothioylamino]benzoate
CID 133216767
1-[3-(4-tert-butylbenzoyl)phenyl]-3-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]thiourea
CID 100737360
1-[3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propyl]-3-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]thiourea
CID 92656186
1-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propyl]-3-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]thiourea
CID 92656187
1-(4-bromo-2-fluorophenyl)-3-[3-(3,5-dimethylpiperidin-1-yl)propyl]thiourea
CID 133154863
1-(4-bromophenyl)-3-[3-(4-methylpiperidin-1-yl)propyl]thiourea
CID 100631402
1-[4-(cyanomethyl)phenyl]-3-[3-[(3R)-3-methylpiperidin-1-yl]propyl]thiourea
CID 100739088

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,5-dimethylpiperidin-1-yl)propyl]-3-pyridin-4-ylthiourea?
The IUPAC name of 1-[3-(3,5-dimethylpiperidin-1-yl)propyl]-3-pyridin-4-ylthiourea (CID 133216794) is 1-[3-(3,5-dimethylpiperidin-1-yl)propyl]-3-pyridin-4-ylthiourea.
What is the SMILES notation for 1-[3-(3,5-dimethylpiperidin-1-yl)propyl]-3-pyridin-4-ylthiourea?
The canonical SMILES for 1-[3-(3,5-dimethylpiperidin-1-yl)propyl]-3-pyridin-4-ylthiourea is CC1CC(C)CN(CCCNC(=S)Nc2ccncc2)C1.
What is the InChIKey of 1-[3-(3,5-dimethylpiperidin-1-yl)propyl]-3-pyridin-4-ylthiourea?
The InChIKey is MCQJSASLPMSNIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4S/c1-13-10-14(2)12-20(11-13)9-3-6-18-16(21)19-15-4-7-17-8-5-15/h4-5,7-8,13-14H,3,6,9-12H2,1-2H3,(H2,17,18,19,21).
What are the key properties of 1-[3-(3,5-dimethylpiperidin-1-yl)propyl]-3-pyridin-4-ylthiourea?
1-[3-(3,5-dimethylpiperidin-1-yl)propyl]-3-pyridin-4-ylthiourea has a molecular weight of 306.48 g/mol, XLogP of 2.74, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,5-dimethylpiperidin-1-yl)propyl]-3-pyridin-4-ylthiourea is sourced from PubChem (CID 133216794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).