1-(3,5-dimethoxyphenyl)-3-[4-(piperidine-1-carbonyl)phenyl]thiourea

C21H25N3O3S — CID 17300942

IUPAC1-(3,5-dimethoxyphenyl)-3-[4-(piperidine-1-carbonyl)phenyl]thiourea
SMILESCOc1cc(NC(=S)Nc2ccc(C(=O)N3CCCCC3)cc2)cc(OC)c1
InChIInChI=1S/C21H25N3O3S/c1-26-18-12-17(13-19(14-18)27-2)23-21(28)22-16-8-6-15(7-9-16)20(25)24-10-4-3-5-11-24/h6-9,12-14H,3-5,10-11H2,1-2H3,(H2,22,23,28)
InChIKeyQPTBVMIKNMOUBR-UHFFFAOYSA-N
MW399.52 g/mol
LogP4.14
Rot. Bonds5

About 1-(3,5-dimethoxyphenyl)-3-[4-(piperidine-1-carbonyl)phenyl]thiourea

1-(3,5-dimethoxyphenyl)-3-[4-(piperidine-1-carbonyl)phenyl]thiourea (PubChem CID 17300942) has the molecular formula C21H25N3O3S and a molecular weight of 399.52 g/mol. Its IUPAC name is 1-(3,5-dimethoxyphenyl)-3-[4-(piperidine-1-carbonyl)phenyl]thiourea.

Molecular Properties

Compound Name1-(3,5-dimethoxyphenyl)-3-[4-(piperidine-1-carbonyl)phenyl]thiourea
PubChem CID17300942
Molecular FormulaC21H25N3O3S
Molecular Weight399.52 g/mol
Exact Mass399.16
IUPAC Name1-(3,5-dimethoxyphenyl)-3-[4-(piperidine-1-carbonyl)phenyl]thiourea
SMILESCOc1cc(NC(=S)Nc2ccc(C(=O)N3CCCCC3)cc2)cc(OC)c1
InChIInChI=1S/C21H25N3O3S/c1-26-18-12-17(13-19(14-18)27-2)23-21(28)22-16-8-6-15(7-9-16)20(25)24-10-4-3-5-11-24/h6-9,12-14H,3-5,10-11H2,1-2H3,(H2,22,23,28)
InChIKeyQPTBVMIKNMOUBR-UHFFFAOYSA-N
XLogP4.14
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.52
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(4-methoxyphenyl)-3-[4-(piperidine-1-carbonyl)phenyl]urea
CID 1289713
N-[[4-(azepane-1-carbonyl)phenyl]carbamothioyl]-2-(4-methoxyphenyl)acetamide
CID 17199308
1-methyl-3-[4-(pyrrolidine-1-carbonyl)phenyl]thiourea
CID 17279697
2-methoxy-N-[[4-(piperidine-1-carbonyl)phenyl]carbamothioyl]benzamide
CID 26168076
N-[[4-(piperidine-1-carbonyl)phenyl]carbamothioyl]propanamide
CID 26168019
(4-methoxyphenyl)-pyrrolidin-1-yl(111C)methanone
CID 10976580
1-(2,5-dichlorophenyl)-3-[4-(pyrrolidine-1-carbonyl)phenyl]thiourea
CID 17300379
(E)-3-(2-methoxyphenyl)-N-[[4-(piperidine-1-carbonyl)phenyl]carbamothioyl]prop-2-enamide
CID 26168074
N-(3,5-dimethoxyphenyl)pyrrolidine-1-carboxamide
CID 47162141
1-[1-(3,4-dimethoxyphenyl)cyclopentyl]-3-[4-(piperidine-1-carbonyl)phenyl]thiourea
CID 100771765
3,5-dichloro-N-[[4-(pyrrolidine-1-carbonyl)phenyl]carbamothioyl]benzamide
CID 17196698
3-(4-methoxyphenyl)-N-[4-(piperidine-1-carbonyl)phenyl]propanamide
CID 17148804

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethoxyphenyl)-3-[4-(piperidine-1-carbonyl)phenyl]thiourea?
The IUPAC name of 1-(3,5-dimethoxyphenyl)-3-[4-(piperidine-1-carbonyl)phenyl]thiourea (CID 17300942) is 1-(3,5-dimethoxyphenyl)-3-[4-(piperidine-1-carbonyl)phenyl]thiourea.
What is the SMILES notation for 1-(3,5-dimethoxyphenyl)-3-[4-(piperidine-1-carbonyl)phenyl]thiourea?
The canonical SMILES for 1-(3,5-dimethoxyphenyl)-3-[4-(piperidine-1-carbonyl)phenyl]thiourea is COc1cc(NC(=S)Nc2ccc(C(=O)N3CCCCC3)cc2)cc(OC)c1.
What is the InChIKey of 1-(3,5-dimethoxyphenyl)-3-[4-(piperidine-1-carbonyl)phenyl]thiourea?
The InChIKey is QPTBVMIKNMOUBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3S/c1-26-18-12-17(13-19(14-18)27-2)23-21(28)22-16-8-6-15(7-9-16)20(25)24-10-4-3-5-11-24/h6-9,12-14H,3-5,10-11H2,1-2H3,(H2,22,23,28).
What are the key properties of 1-(3,5-dimethoxyphenyl)-3-[4-(piperidine-1-carbonyl)phenyl]thiourea?
1-(3,5-dimethoxyphenyl)-3-[4-(piperidine-1-carbonyl)phenyl]thiourea has a molecular weight of 399.52 g/mol, XLogP of 4.14, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethoxyphenyl)-3-[4-(piperidine-1-carbonyl)phenyl]thiourea is sourced from PubChem (CID 17300942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).