1-[(1R)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]-3-pyridin-3-ylthiourea

C20H26N4S — CID 100713266

IUPAC1-[(1R)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]-3-pyridin-3-ylthiourea
SMILESCC1CCN(c2ccc([C@@H](C)NC(=S)Nc3cccnc3)cc2)CC1
InChIInChI=1S/C20H26N4S/c1-15-9-12-24(13-10-15)19-7-5-17(6-8-19)16(2)22-20(25)23-18-4-3-11-21-14-18/h3-8,11,14-16H,9-10,12-13H2,1-2H3,(H2,22,23,25)/t16-/m1/s1
InChIKeyVPPMCZKHKYBSQJ-MRXNPFEDSA-N
MW354.52 g/mol
LogP4.37
Rot. Bonds4

About 1-[(1R)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]-3-pyridin-3-ylthiourea

1-[(1R)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]-3-pyridin-3-ylthiourea (PubChem CID 100713266) has the molecular formula C20H26N4S and a molecular weight of 354.52 g/mol. Its IUPAC name is 1-[(1R)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]-3-pyridin-3-ylthiourea.

Molecular Properties

Compound Name1-[(1R)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]-3-pyridin-3-ylthiourea
PubChem CID100713266
Molecular FormulaC20H26N4S
Molecular Weight354.52 g/mol
Exact Mass354.19
IUPAC Name1-[(1R)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]-3-pyridin-3-ylthiourea
SMILESCC1CCN(c2ccc([C@@H](C)NC(=S)Nc3cccnc3)cc2)CC1
InChIInChI=1S/C20H26N4S/c1-15-9-12-24(13-10-15)19-7-5-17(6-8-19)16(2)22-20(25)23-18-4-3-11-21-14-18/h3-8,11,14-16H,9-10,12-13H2,1-2H3,(H2,22,23,25)/t16-/m1/s1
InChIKeyVPPMCZKHKYBSQJ-MRXNPFEDSA-N
XLogP4.37
TPSA40.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.52
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(3-bromophenyl)-3-[(1R)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]thiourea
CID 100712231
1-[1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]-3-(3-propan-2-yloxyphenyl)thiourea
CID 133154865
1-(2-chlorophenyl)-3-[(1S)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]thiourea
CID 100712186
1-[1-(4-tert-butylphenyl)ethyl]-3-pyridin-3-ylthiourea
CID 133184145
1-pyridin-4-yl-3-[(1S)-1-(4-pyrrolidin-1-ylphenyl)ethyl]thiourea
CID 100726295
1-phenyl-3-[1-(4-pyrrolidin-1-ylphenyl)ethyl]thiourea
CID 133216188
1-[3-(4-tert-butylbenzoyl)phenyl]-3-[(1S)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]thiourea
CID 100712949
1-(2,5-dimethylphenyl)-3-[(1R)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]thiourea
CID 100712112
1-(2,4-dimethylphenyl)-3-[1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]thiourea
CID 133154810
methyl 2-methyl-3-[[(1S)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]carbamothioylamino]benzoate
CID 100712689
1-[4-(4-methylpiperidin-1-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-[(1R)-1-phenylethyl]thiourea
CID 100784916
1-[(1R)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]-3-(4-propan-2-ylphenyl)thiourea
CID 100716350

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]-3-pyridin-3-ylthiourea?
The IUPAC name of 1-[(1R)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]-3-pyridin-3-ylthiourea (CID 100713266) is 1-[(1R)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]-3-pyridin-3-ylthiourea.
What is the SMILES notation for 1-[(1R)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]-3-pyridin-3-ylthiourea?
The canonical SMILES for 1-[(1R)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]-3-pyridin-3-ylthiourea is CC1CCN(c2ccc([C@@H](C)NC(=S)Nc3cccnc3)cc2)CC1.
What is the InChIKey of 1-[(1R)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]-3-pyridin-3-ylthiourea?
The InChIKey is VPPMCZKHKYBSQJ-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H26N4S/c1-15-9-12-24(13-10-15)19-7-5-17(6-8-19)16(2)22-20(25)23-18-4-3-11-21-14-18/h3-8,11,14-16H,9-10,12-13H2,1-2H3,(H2,22,23,25)/t16-/m1/s1.
What are the key properties of 1-[(1R)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]-3-pyridin-3-ylthiourea?
1-[(1R)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]-3-pyridin-3-ylthiourea has a molecular weight of 354.52 g/mol, XLogP of 4.37, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]-3-pyridin-3-ylthiourea is sourced from PubChem (CID 100713266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).