1-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-3-pyridin-4-ylthiourea

C15H15Cl2N3S2 — CID 100605201

IUPAC1-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-3-pyridin-4-ylthiourea
SMILESS=C(NCCSCc1c(Cl)cccc1Cl)Nc1ccncc1
InChIInChI=1S/C15H15Cl2N3S2/c16-13-2-1-3-14(17)12(13)10-22-9-8-19-15(21)20-11-4-6-18-7-5-11/h1-7H,8-10H2,(H2,18,19,20,21)
InChIKeyXJDGAZIPWHOKLW-UHFFFAOYSA-N
MW372.35 g/mol
LogP4.61
Rot. Bonds6

About 1-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-3-pyridin-4-ylthiourea

1-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-3-pyridin-4-ylthiourea (PubChem CID 100605201) has the molecular formula C15H15Cl2N3S2 and a molecular weight of 372.35 g/mol. Its IUPAC name is 1-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-3-pyridin-4-ylthiourea.

Molecular Properties

Compound Name1-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-3-pyridin-4-ylthiourea
PubChem CID100605201
Molecular FormulaC15H15Cl2N3S2
Molecular Weight372.35 g/mol
Exact Mass371.01
IUPAC Name1-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-3-pyridin-4-ylthiourea
SMILESS=C(NCCSCc1c(Cl)cccc1Cl)Nc1ccncc1
InChIInChI=1S/C15H15Cl2N3S2/c16-13-2-1-3-14(17)12(13)10-22-9-8-19-15(21)20-11-4-6-18-7-5-11/h1-7H,8-10H2,(H2,18,19,20,21)
InChIKeyXJDGAZIPWHOKLW-UHFFFAOYSA-N
XLogP4.61
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.35
LogP ≤ 54.61
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-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]-3-pyridin-4-ylthiourea
CID 100598831
1-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-3-[4-(piperidine-1-carbonyl)phenyl]thiourea
CID 100605109
1-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-3-(2-fluorophenyl)thiourea
CID 100605542
1-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-3-[4-(trifluoromethyl)phenyl]thiourea
CID 100599441
1-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-3-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]thiourea
CID 100605065
1-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-3-(3-prop-2-enoxyphenyl)thiourea
CID 100606046
1-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea
CID 100599339
1-(4-bromo-3-chlorophenyl)-3-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]thiourea
CID 100599457
methyl 3-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethylcarbamothioylamino]-4-methylbenzoate
CID 100604662
1-(4-bromo-3-chlorophenyl)-3-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]thiourea
CID 100587203
1-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea
CID 100587130
1-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-3-[4-(cyanomethyl)phenyl]thiourea
CID 100587084

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-3-pyridin-4-ylthiourea?
The IUPAC name of 1-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-3-pyridin-4-ylthiourea (CID 100605201) is 1-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-3-pyridin-4-ylthiourea.
What is the SMILES notation for 1-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-3-pyridin-4-ylthiourea?
The canonical SMILES for 1-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-3-pyridin-4-ylthiourea is S=C(NCCSCc1c(Cl)cccc1Cl)Nc1ccncc1.
What is the InChIKey of 1-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-3-pyridin-4-ylthiourea?
The InChIKey is XJDGAZIPWHOKLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15Cl2N3S2/c16-13-2-1-3-14(17)12(13)10-22-9-8-19-15(21)20-11-4-6-18-7-5-11/h1-7H,8-10H2,(H2,18,19,20,21).
What are the key properties of 1-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-3-pyridin-4-ylthiourea?
1-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-3-pyridin-4-ylthiourea has a molecular weight of 372.35 g/mol, XLogP of 4.61, 6 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-pyridin-4-ylthiourea is sourced from PubChem (CID 100605201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).