1-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-3-[4-(piperidine-1-carbonyl)phenyl]thiourea

C22H25Cl2N3OS2 — CID 100605109

IUPAC1-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-3-[4-(piperidine-1-carbonyl)phenyl]thiourea
SMILESO=C(c1ccc(NC(=S)NCCSCc2c(Cl)cccc2Cl)cc1)N1CCCCC1
InChIInChI=1S/C22H25Cl2N3OS2/c23-19-5-4-6-20(24)18(19)15-30-14-11-25-22(29)26-17-9-7-16(8-10-17)21(28)27-12-2-1-3-13-27/h4-10H,1-3,11-15H2,(H2,25,26,29)
InChIKeyPOKYYDDAEQAOOP-UHFFFAOYSA-N
MW482.50 g/mol
LogP5.84
Rot. Bonds7

About 1-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-3-[4-(piperidine-1-carbonyl)phenyl]thiourea

1-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-3-[4-(piperidine-1-carbonyl)phenyl]thiourea (PubChem CID 100605109) has the molecular formula C22H25Cl2N3OS2 and a molecular weight of 482.50 g/mol. Its IUPAC name is 1-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-3-[4-(piperidine-1-carbonyl)phenyl]thiourea.

Molecular Properties

Compound Name1-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-3-[4-(piperidine-1-carbonyl)phenyl]thiourea
PubChem CID100605109
Molecular FormulaC22H25Cl2N3OS2
Molecular Weight482.50 g/mol
Exact Mass481.08
IUPAC Name1-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-3-[4-(piperidine-1-carbonyl)phenyl]thiourea
SMILESO=C(c1ccc(NC(=S)NCCSCc2c(Cl)cccc2Cl)cc1)N1CCCCC1
InChIInChI=1S/C22H25Cl2N3OS2/c23-19-5-4-6-20(24)18(19)15-30-14-11-25-22(29)26-17-9-7-16(8-10-17)21(28)27-12-2-1-3-13-27/h4-10H,1-3,11-15H2,(H2,25,26,29)
InChIKeyPOKYYDDAEQAOOP-UHFFFAOYSA-N
XLogP5.84
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.50
LogP ≤ 55.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-3-[4-(piperidine-1-carbonyl)phenyl]thiourea
CID 100622585
1-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-3-pyridin-4-ylthiourea
CID 100605201
1-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-3-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]thiourea
CID 100605065
1-(3-chloro-2-methylphenyl)-3-[4-(pyrrolidine-1-carbonyl)phenyl]thiourea
CID 17299419
2-chloro-N-[[4-(pyrrolidine-1-carbonyl)phenyl]carbamothioyl]benzamide
CID 17196594
1-[4-(azepane-1-carbonyl)phenyl]-3-[(2-chlorophenyl)methyl]urea
CID 52667072
methyl 3-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethylcarbamothioylamino]-4-methylbenzoate
CID 100604662
1-[3-(N-methylanilino)propyl]-3-[4-(piperidine-1-carbonyl)phenyl]thiourea
CID 100742853
1-(furan-2-ylmethyl)-3-[4-(piperidine-1-carbonyl)phenyl]thiourea
CID 2954454
2-cyclopentyl-N-[[4-(piperidine-1-carbonyl)phenyl]carbamothioyl]acetamide
CID 54786669
1-methyl-3-[4-(pyrrolidine-1-carbonyl)phenyl]thiourea
CID 17279697
(3S)-N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-1-methylpiperidine-3-carboxamide
CID 99970124

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-3-[4-(piperidine-1-carbonyl)phenyl]thiourea?
The IUPAC name of 1-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-3-[4-(piperidine-1-carbonyl)phenyl]thiourea (CID 100605109) is 1-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-3-[4-(piperidine-1-carbonyl)phenyl]thiourea.
What is the SMILES notation for 1-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-3-[4-(piperidine-1-carbonyl)phenyl]thiourea?
The canonical SMILES for 1-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-3-[4-(piperidine-1-carbonyl)phenyl]thiourea is O=C(c1ccc(NC(=S)NCCSCc2c(Cl)cccc2Cl)cc1)N1CCCCC1.
What is the InChIKey of 1-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-3-[4-(piperidine-1-carbonyl)phenyl]thiourea?
The InChIKey is POKYYDDAEQAOOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25Cl2N3OS2/c23-19-5-4-6-20(24)18(19)15-30-14-11-25-22(29)26-17-9-7-16(8-10-17)21(28)27-12-2-1-3-13-27/h4-10H,1-3,11-15H2,(H2,25,26,29).
What are the key properties of 1-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-3-[4-(piperidine-1-carbonyl)phenyl]thiourea?
1-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-3-[4-(piperidine-1-carbonyl)phenyl]thiourea has a molecular weight of 482.50 g/mol, XLogP of 5.84, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-3-[4-(piperidine-1-carbonyl)phenyl]thiourea is sourced from PubChem (CID 100605109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).