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

C26H33N3O3S — CID 100771765

IUPAC1-[1-(3,4-dimethoxyphenyl)cyclopentyl]-3-[4-(piperidine-1-carbonyl)phenyl]thiourea
SMILESCOc1ccc(C2(NC(=S)Nc3ccc(C(=O)N4CCCCC4)cc3)CCCC2)cc1OC
InChIInChI=1S/C26H33N3O3S/c1-31-22-13-10-20(18-23(22)32-2)26(14-4-5-15-26)28-25(33)27-21-11-8-19(9-12-21)24(30)29-16-6-3-7-17-29/h8-13,18H,3-7,14-17H2,1-2H3,(H2,27,28,33)
InChIKeyKYZFVVMHGCRIHP-UHFFFAOYSA-N
MW467.64 g/mol
LogP5.09
Rot. Bonds6

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

1-[1-(3,4-dimethoxyphenyl)cyclopentyl]-3-[4-(piperidine-1-carbonyl)phenyl]thiourea (PubChem CID 100771765) has the molecular formula C26H33N3O3S and a molecular weight of 467.64 g/mol. Its IUPAC name is 1-[1-(3,4-dimethoxyphenyl)cyclopentyl]-3-[4-(piperidine-1-carbonyl)phenyl]thiourea.

Molecular Properties

Compound Name1-[1-(3,4-dimethoxyphenyl)cyclopentyl]-3-[4-(piperidine-1-carbonyl)phenyl]thiourea
PubChem CID100771765
Molecular FormulaC26H33N3O3S
Molecular Weight467.64 g/mol
Exact Mass467.22
IUPAC Name1-[1-(3,4-dimethoxyphenyl)cyclopentyl]-3-[4-(piperidine-1-carbonyl)phenyl]thiourea
SMILESCOc1ccc(C2(NC(=S)Nc3ccc(C(=O)N4CCCCC4)cc3)CCCC2)cc1OC
InChIInChI=1S/C26H33N3O3S/c1-31-22-13-10-20(18-23(22)32-2)26(14-4-5-15-26)28-25(33)27-21-11-8-19(9-12-21)24(30)29-16-6-3-7-17-29/h8-13,18H,3-7,14-17H2,1-2H3,(H2,27,28,33)
InChIKeyKYZFVVMHGCRIHP-UHFFFAOYSA-N
XLogP5.09
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.64
LogP ≤ 55.09
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-[1-(3,4-dimethoxyphenyl)cyclopentyl]-3-(4-methoxyphenyl)thiourea
CID 100766167
1-(3,4-difluorophenyl)-3-[1-(3,4-dimethoxyphenyl)cyclopentyl]thiourea
CID 100769470
1-(3,5-dimethoxyphenyl)-3-[4-(piperidine-1-carbonyl)phenyl]thiourea
CID 17300942
2-methoxy-N-[[4-(piperidine-1-carbonyl)phenyl]carbamothioyl]benzamide
CID 26168076
1-methyl-3-[4-(pyrrolidine-1-carbonyl)phenyl]thiourea
CID 17279697
4-methoxy-3-methyl-N-[4-(pyrrolidine-1-carbonyl)phenyl]benzamide
CID 155705964
N-[[4-(piperidine-1-carbonyl)phenyl]carbamothioyl]propanamide
CID 26168019
(E)-3-(2-methoxyphenyl)-N-[[4-(piperidine-1-carbonyl)phenyl]carbamothioyl]prop-2-enamide
CID 26168074
N-[[4-(azepane-1-carbonyl)phenyl]carbamothioyl]-2-(4-methoxyphenyl)acetamide
CID 17199308
3,4-dimethoxy-N-[4-(4-methylpiperazine-1-carbonyl)phenyl]benzamide
CID 94646312
3,5-dichloro-N-[[4-(pyrrolidine-1-carbonyl)phenyl]carbamothioyl]benzamide
CID 17196698
1-(4-methoxyphenyl)-3-[4-(piperidine-1-carbonyl)phenyl]urea
CID 1289713

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3,4-dimethoxyphenyl)cyclopentyl]-3-[4-(piperidine-1-carbonyl)phenyl]thiourea?
The IUPAC name of 1-[1-(3,4-dimethoxyphenyl)cyclopentyl]-3-[4-(piperidine-1-carbonyl)phenyl]thiourea (CID 100771765) is 1-[1-(3,4-dimethoxyphenyl)cyclopentyl]-3-[4-(piperidine-1-carbonyl)phenyl]thiourea.
What is the SMILES notation for 1-[1-(3,4-dimethoxyphenyl)cyclopentyl]-3-[4-(piperidine-1-carbonyl)phenyl]thiourea?
The canonical SMILES for 1-[1-(3,4-dimethoxyphenyl)cyclopentyl]-3-[4-(piperidine-1-carbonyl)phenyl]thiourea is COc1ccc(C2(NC(=S)Nc3ccc(C(=O)N4CCCCC4)cc3)CCCC2)cc1OC.
What is the InChIKey of 1-[1-(3,4-dimethoxyphenyl)cyclopentyl]-3-[4-(piperidine-1-carbonyl)phenyl]thiourea?
The InChIKey is KYZFVVMHGCRIHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O3S/c1-31-22-13-10-20(18-23(22)32-2)26(14-4-5-15-26)28-25(33)27-21-11-8-19(9-12-21)24(30)29-16-6-3-7-17-29/h8-13,18H,3-7,14-17H2,1-2H3,(H2,27,28,33).
What are the key properties of 1-[1-(3,4-dimethoxyphenyl)cyclopentyl]-3-[4-(piperidine-1-carbonyl)phenyl]thiourea?
1-[1-(3,4-dimethoxyphenyl)cyclopentyl]-3-[4-(piperidine-1-carbonyl)phenyl]thiourea has a molecular weight of 467.64 g/mol, XLogP of 5.09, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3,4-dimethoxyphenyl)cyclopentyl]-3-[4-(piperidine-1-carbonyl)phenyl]thiourea is sourced from PubChem (CID 100771765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).