1-(4-cyanophenyl)-1-[3-(1-methylpiperidine-4-carbonyl)phenyl]thiourea

C21H22N4OS — CID 57019930

IUPAC1-(4-cyanophenyl)-1-[3-(1-methylpiperidine-4-carbonyl)phenyl]thiourea
SMILESCN1CCC(C(=O)c2cccc(N(C(N)=S)c3ccc(C#N)cc3)c2)CC1
InChIInChI=1S/C21H22N4OS/c1-24-11-9-16(10-12-24)20(26)17-3-2-4-19(13-17)25(21(23)27)18-7-5-15(14-22)6-8-18/h2-8,13,16H,9-12H2,1H3,(H2,23,27)
InChIKeySFKHZXSTWNBCDR-UHFFFAOYSA-N
MW378.50 g/mol
LogP3.46
Rot. Bonds4

About 1-(4-cyanophenyl)-1-[3-(1-methylpiperidine-4-carbonyl)phenyl]thiourea

1-(4-cyanophenyl)-1-[3-(1-methylpiperidine-4-carbonyl)phenyl]thiourea (PubChem CID 57019930) has the molecular formula C21H22N4OS and a molecular weight of 378.50 g/mol. Its IUPAC name is 1-(4-cyanophenyl)-1-[3-(1-methylpiperidine-4-carbonyl)phenyl]thiourea.

Molecular Properties

Compound Name1-(4-cyanophenyl)-1-[3-(1-methylpiperidine-4-carbonyl)phenyl]thiourea
PubChem CID57019930
Molecular FormulaC21H22N4OS
Molecular Weight378.50 g/mol
Exact Mass378.15
IUPAC Name1-(4-cyanophenyl)-1-[3-(1-methylpiperidine-4-carbonyl)phenyl]thiourea
SMILESCN1CCC(C(=O)c2cccc(N(C(N)=S)c3ccc(C#N)cc3)c2)CC1
InChIInChI=1S/C21H22N4OS/c1-24-11-9-16(10-12-24)20(26)17-3-2-4-19(13-17)25(21(23)27)18-7-5-15(14-22)6-8-18/h2-8,13,16H,9-12H2,1H3,(H2,23,27)
InChIKeySFKHZXSTWNBCDR-UHFFFAOYSA-N
XLogP3.46
TPSA73.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.50
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(4-methylphenyl)-1-[3-(1-methylpiperidine-4-carbonyl)phenyl]thiourea
CID 57121630
1-(3-methylphenyl)-1-[3-(1-methylpiperidine-4-carbonyl)phenyl]thiourea
CID 57083305
1-[3-(1-methylpiperidine-4-carbonyl)phenyl]-1-(3,4,5-trifluorophenyl)thiourea
CID 87796707
1-[3-(1-methylpiperidine-4-carbonyl)phenyl]-1-(2-nitrophenyl)thiourea
CID 57256893
1-(furan-2-yl)-1-[3-(1-methylpiperidine-4-carbonyl)phenyl]urea
CID 57003048
[3-(1-methylpiperidine-4-carbonyl)phenyl] 4-cyanobenzenesulfonate
CID 23499279
1-[3-(1-ethylpiperidine-4-carbonyl)phenyl]-1-(2,4,5-trifluorophenyl)thiourea
CID 23499312
3-cyano-N-methyl-N-(1-methylpiperidin-4-yl)benzamide
CID 24706025
1-(3,4-difluorophenyl)-1-[3-(2-hydroxy-9-methyl-2-oxo-1,3-dioxa-9-aza-2λ5-phosphaspiro[3.5]nonane-6-carbonyl)phenyl]thiourea
CID 140504556
3-[(E)-1-(dimethylamino)-3-(1-methylpiperidin-4-yl)-3-oxoprop-1-en-2-yl]benzonitrile
CID 90058455
1-(aminomethyl)-3-[3-(1-methylpiperidine-4-carbonyl)phenyl]-1-phenylthiourea
CID 174366758
1-methyl-3-[3-(1-methylpiperidine-4-carbonyl)phenyl]thiourea
CID 86759511

Frequently Asked Questions

What is the IUPAC name of 1-(4-cyanophenyl)-1-[3-(1-methylpiperidine-4-carbonyl)phenyl]thiourea?
The IUPAC name of 1-(4-cyanophenyl)-1-[3-(1-methylpiperidine-4-carbonyl)phenyl]thiourea (CID 57019930) is 1-(4-cyanophenyl)-1-[3-(1-methylpiperidine-4-carbonyl)phenyl]thiourea.
What is the SMILES notation for 1-(4-cyanophenyl)-1-[3-(1-methylpiperidine-4-carbonyl)phenyl]thiourea?
The canonical SMILES for 1-(4-cyanophenyl)-1-[3-(1-methylpiperidine-4-carbonyl)phenyl]thiourea is CN1CCC(C(=O)c2cccc(N(C(N)=S)c3ccc(C#N)cc3)c2)CC1.
What is the InChIKey of 1-(4-cyanophenyl)-1-[3-(1-methylpiperidine-4-carbonyl)phenyl]thiourea?
The InChIKey is SFKHZXSTWNBCDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4OS/c1-24-11-9-16(10-12-24)20(26)17-3-2-4-19(13-17)25(21(23)27)18-7-5-15(14-22)6-8-18/h2-8,13,16H,9-12H2,1H3,(H2,23,27).
What are the key properties of 1-(4-cyanophenyl)-1-[3-(1-methylpiperidine-4-carbonyl)phenyl]thiourea?
1-(4-cyanophenyl)-1-[3-(1-methylpiperidine-4-carbonyl)phenyl]thiourea has a molecular weight of 378.50 g/mol, XLogP of 3.46, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-cyanophenyl)-1-[3-(1-methylpiperidine-4-carbonyl)phenyl]thiourea is sourced from PubChem (CID 57019930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).