1-[6-[(3S)-3-methylpiperidin-1-yl]-3-pyridinyl]-3-[(1R)-1-phenylethyl]thiourea

C20H26N4S — CID 125045221

IUPAC1-[6-[(3S)-3-methylpiperidin-1-yl]-3-pyridinyl]-3-[(1R)-1-phenylethyl]thiourea
SMILESC[C@H]1CCCN(c2ccc(NC(=S)N[C@H](C)c3ccccc3)cn2)C1
InChIInChI=1S/C20H26N4S/c1-15-7-6-12-24(14-15)19-11-10-18(13-21-19)23-20(25)22-16(2)17-8-4-3-5-9-17/h3-5,8-11,13,15-16H,6-7,12,14H2,1-2H3,(H2,22,23,25)/t15-,16+/m0/s1
InChIKeyDVQZASQDGQOQFF-JKSUJKDBSA-N
MW354.52 g/mol
LogP4.37
Rot. Bonds4

About 1-[6-[(3S)-3-methylpiperidin-1-yl]-3-pyridinyl]-3-[(1R)-1-phenylethyl]thiourea

1-[6-[(3S)-3-methylpiperidin-1-yl]-3-pyridinyl]-3-[(1R)-1-phenylethyl]thiourea (PubChem CID 125045221) has the molecular formula C20H26N4S and a molecular weight of 354.52 g/mol. Its IUPAC name is 1-[6-[(3S)-3-methylpiperidin-1-yl]-3-pyridinyl]-3-[(1R)-1-phenylethyl]thiourea.

Molecular Properties

Compound Name1-[6-[(3S)-3-methylpiperidin-1-yl]-3-pyridinyl]-3-[(1R)-1-phenylethyl]thiourea
PubChem CID125045221
Molecular FormulaC20H26N4S
Molecular Weight354.52 g/mol
Exact Mass354.19
IUPAC Name1-[6-[(3S)-3-methylpiperidin-1-yl]-3-pyridinyl]-3-[(1R)-1-phenylethyl]thiourea
SMILESC[C@H]1CCCN(c2ccc(NC(=S)N[C@H](C)c3ccccc3)cn2)C1
InChIInChI=1S/C20H26N4S/c1-15-7-6-12-24(14-15)19-11-10-18(13-21-19)23-20(25)22-16(2)17-8-4-3-5-9-17/h3-5,8-11,13,15-16H,6-7,12,14H2,1-2H3,(H2,22,23,25)/t15-,16+/m0/s1
InChIKeyDVQZASQDGQOQFF-JKSUJKDBSA-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': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(6-morpholin-4-yl-3-pyridinyl)-3-(1-phenylethyl)thiourea
CID 133149882
1-[4-[(3R)-3-methylpiperidin-1-yl]-6-piperidin-1-ylpyrimidin-2-yl]-3-[(1R)-1-phenylethyl]thiourea
CID 100784713
1-[4-chloro-6-(3-methylpiperidin-1-yl)pyrimidin-2-yl]-3-(1-phenylethyl)thiourea
CID 133197469
1-[4-chloro-6-[(3R)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[(1R)-1-phenylethyl]thiourea
CID 100785331
1-[6-(3,5-dimethylpiperidin-1-yl)-3-pyridinyl]-3-propan-2-ylthiourea
CID 133219875
1-[4-[(3S)-3-methylpiperidin-1-yl]-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-[(1R)-1-phenylethyl]thiourea
CID 125046842
1-[(1R)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]-3-(4-propan-2-ylphenyl)thiourea
CID 100716350
N-[6-(3-methylpiperidin-1-yl)-3-pyridinyl]cyclobutanecarboxamide
CID 113015663
1-[6-(3,4-dihydro-2H-quinolin-1-yl)-3-pyridinyl]-3-(1-phenylethyl)thiourea
CID 133149888
1-(4-bromophenyl)-3-[(1R)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]thiourea
CID 125048200
1-[(1R)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea
CID 100716836
1-(3-chloro-4-methylphenyl)-3-[(1R)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]thiourea
CID 100716721

Frequently Asked Questions

What is the IUPAC name of 1-[6-[(3S)-3-methylpiperidin-1-yl]-3-pyridinyl]-3-[(1R)-1-phenylethyl]thiourea?
The IUPAC name of 1-[6-[(3S)-3-methylpiperidin-1-yl]-3-pyridinyl]-3-[(1R)-1-phenylethyl]thiourea (CID 125045221) is 1-[6-[(3S)-3-methylpiperidin-1-yl]-3-pyridinyl]-3-[(1R)-1-phenylethyl]thiourea.
What is the SMILES notation for 1-[6-[(3S)-3-methylpiperidin-1-yl]-3-pyridinyl]-3-[(1R)-1-phenylethyl]thiourea?
The canonical SMILES for 1-[6-[(3S)-3-methylpiperidin-1-yl]-3-pyridinyl]-3-[(1R)-1-phenylethyl]thiourea is C[C@H]1CCCN(c2ccc(NC(=S)N[C@H](C)c3ccccc3)cn2)C1.
What is the InChIKey of 1-[6-[(3S)-3-methylpiperidin-1-yl]-3-pyridinyl]-3-[(1R)-1-phenylethyl]thiourea?
The InChIKey is DVQZASQDGQOQFF-JKSUJKDBSA-N. The full InChI is InChI=1S/C20H26N4S/c1-15-7-6-12-24(14-15)19-11-10-18(13-21-19)23-20(25)22-16(2)17-8-4-3-5-9-17/h3-5,8-11,13,15-16H,6-7,12,14H2,1-2H3,(H2,22,23,25)/t15-,16+/m0/s1.
What are the key properties of 1-[6-[(3S)-3-methylpiperidin-1-yl]-3-pyridinyl]-3-[(1R)-1-phenylethyl]thiourea?
1-[6-[(3S)-3-methylpiperidin-1-yl]-3-pyridinyl]-3-[(1R)-1-phenylethyl]thiourea 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-[6-[(3S)-3-methylpiperidin-1-yl]-3-pyridinyl]-3-[(1R)-1-phenylethyl]thiourea is sourced from PubChem (CID 125045221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).