1-(3-methyl-2-pyridinyl)-3-[(1R)-1-(4-piperidin-1-ylphenyl)ethyl]thiourea

C20H26N4S — CID 100716021

IUPAC1-(3-methyl-2-pyridinyl)-3-[(1R)-1-(4-piperidin-1-ylphenyl)ethyl]thiourea
SMILESCc1cccnc1NC(=S)N[C@H](C)c1ccc(N2CCCCC2)cc1
InChIInChI=1S/C20H26N4S/c1-15-7-6-12-21-19(15)23-20(25)22-16(2)17-8-10-18(11-9-17)24-13-4-3-5-14-24/h6-12,16H,3-5,13-14H2,1-2H3,(H2,21,22,23,25)/t16-/m1/s1
InChIKeySYEQUMKQLPYXPL-MRXNPFEDSA-N
MW354.52 g/mol
LogP4.43
Rot. Bonds4

About 1-(3-methyl-2-pyridinyl)-3-[(1R)-1-(4-piperidin-1-ylphenyl)ethyl]thiourea

1-(3-methyl-2-pyridinyl)-3-[(1R)-1-(4-piperidin-1-ylphenyl)ethyl]thiourea (PubChem CID 100716021) has the molecular formula C20H26N4S and a molecular weight of 354.52 g/mol. Its IUPAC name is 1-(3-methyl-2-pyridinyl)-3-[(1R)-1-(4-piperidin-1-ylphenyl)ethyl]thiourea.

Molecular Properties

Compound Name1-(3-methyl-2-pyridinyl)-3-[(1R)-1-(4-piperidin-1-ylphenyl)ethyl]thiourea
PubChem CID100716021
Molecular FormulaC20H26N4S
Molecular Weight354.52 g/mol
Exact Mass354.19
IUPAC Name1-(3-methyl-2-pyridinyl)-3-[(1R)-1-(4-piperidin-1-ylphenyl)ethyl]thiourea
SMILESCc1cccnc1NC(=S)N[C@H](C)c1ccc(N2CCCCC2)cc1
InChIInChI=1S/C20H26N4S/c1-15-7-6-12-21-19(15)23-20(25)22-16(2)17-8-10-18(11-9-17)24-13-4-3-5-14-24/h6-12,16H,3-5,13-14H2,1-2H3,(H2,21,22,23,25)/t16-/m1/s1
InChIKeySYEQUMKQLPYXPL-MRXNPFEDSA-N
XLogP4.43
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 ≤ 54.43
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-[(1S)-1-(4-fluorophenyl)ethyl]-3-(3-methyl-2-pyridinyl)thiourea
CID 100647125
1-(4-methyl-2-pyridinyl)-3-[(1R)-1-(4-piperidin-1-ylphenyl)ethyl]thiourea
CID 100716083
1-(6-methyl-2-pyridinyl)-3-[(1R)-1-(4-piperidin-1-ylphenyl)ethyl]thiourea
CID 100716061
1-pyridin-4-yl-3-[(1S)-1-(4-pyrrolidin-1-ylphenyl)ethyl]thiourea
CID 100726295
1-(4-methylphenyl)-3-[1-(4-piperidin-1-ylphenyl)ethyl]thiourea
CID 133154952
1-phenyl-3-[1-(4-pyrrolidin-1-ylphenyl)ethyl]thiourea
CID 133216188
1-(2,6-difluorophenyl)-3-[(1S)-1-(4-piperidin-1-ylphenyl)ethyl]thiourea
CID 100715491
1-(3,5-dimethylphenyl)-3-[(1S)-1-(4-piperidin-1-ylphenyl)ethyl]thiourea
CID 100714839
1-(2,5-dimethylphenyl)-3-[(1S)-1-(4-piperidin-1-ylphenyl)ethyl]thiourea
CID 100714819
1-(3-methoxy-2-pyridinyl)-3-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]thiourea
CID 125047804
1-(2-chlorophenyl)-3-[1-(4-piperidin-1-ylphenyl)ethyl]thiourea
CID 133154958
1-(2,4-dimethylphenyl)-3-[(1R)-1-(4-pyrrolidin-1-ylphenyl)ethyl]thiourea
CID 100724977

Frequently Asked Questions

What is the IUPAC name of 1-(3-methyl-2-pyridinyl)-3-[(1R)-1-(4-piperidin-1-ylphenyl)ethyl]thiourea?
The IUPAC name of 1-(3-methyl-2-pyridinyl)-3-[(1R)-1-(4-piperidin-1-ylphenyl)ethyl]thiourea (CID 100716021) is 1-(3-methyl-2-pyridinyl)-3-[(1R)-1-(4-piperidin-1-ylphenyl)ethyl]thiourea.
What is the SMILES notation for 1-(3-methyl-2-pyridinyl)-3-[(1R)-1-(4-piperidin-1-ylphenyl)ethyl]thiourea?
The canonical SMILES for 1-(3-methyl-2-pyridinyl)-3-[(1R)-1-(4-piperidin-1-ylphenyl)ethyl]thiourea is Cc1cccnc1NC(=S)N[C@H](C)c1ccc(N2CCCCC2)cc1.
What is the InChIKey of 1-(3-methyl-2-pyridinyl)-3-[(1R)-1-(4-piperidin-1-ylphenyl)ethyl]thiourea?
The InChIKey is SYEQUMKQLPYXPL-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H26N4S/c1-15-7-6-12-21-19(15)23-20(25)22-16(2)17-8-10-18(11-9-17)24-13-4-3-5-14-24/h6-12,16H,3-5,13-14H2,1-2H3,(H2,21,22,23,25)/t16-/m1/s1.
What are the key properties of 1-(3-methyl-2-pyridinyl)-3-[(1R)-1-(4-piperidin-1-ylphenyl)ethyl]thiourea?
1-(3-methyl-2-pyridinyl)-3-[(1R)-1-(4-piperidin-1-ylphenyl)ethyl]thiourea has a molecular weight of 354.52 g/mol, XLogP of 4.43, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methyl-2-pyridinyl)-3-[(1R)-1-(4-piperidin-1-ylphenyl)ethyl]thiourea is sourced from PubChem (CID 100716021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).