1-[[5-chloro-2-(methylideneamino)phenyl]sulfanylmethyl]-3-(2,6-dichloro-4-pyridinyl)urea

C14H11Cl3N4OS — CID 142079984

IUPAC1-[[5-chloro-2-(methylideneamino)phenyl]sulfanylmethyl]-3-(2,6-dichloro-4-pyridinyl)urea
SMILESC=Nc1ccc(Cl)cc1SCNC(=O)Nc1cc(Cl)nc(Cl)c1
InChIInChI=1S/C14H11Cl3N4OS/c1-18-10-3-2-8(15)4-11(10)23-7-19-14(22)20-9-5-12(16)21-13(17)6-9/h2-6H,1,7H2,(H2,19,20,21,22)
InChIKeyPRLYKBRRTAVYFP-UHFFFAOYSA-N
MW389.70 g/mol
LogP5.25
Rot. Bonds5

About 1-[[5-chloro-2-(methylideneamino)phenyl]sulfanylmethyl]-3-(2,6-dichloro-4-pyridinyl)urea

1-[[5-chloro-2-(methylideneamino)phenyl]sulfanylmethyl]-3-(2,6-dichloro-4-pyridinyl)urea (PubChem CID 142079984) has the molecular formula C14H11Cl3N4OS and a molecular weight of 389.70 g/mol. Its IUPAC name is 1-[[5-chloro-2-(methylideneamino)phenyl]sulfanylmethyl]-3-(2,6-dichloro-4-pyridinyl)urea.

Molecular Properties

Compound Name1-[[5-chloro-2-(methylideneamino)phenyl]sulfanylmethyl]-3-(2,6-dichloro-4-pyridinyl)urea
PubChem CID142079984
Molecular FormulaC14H11Cl3N4OS
Molecular Weight389.70 g/mol
Exact Mass387.97
IUPAC Name1-[[5-chloro-2-(methylideneamino)phenyl]sulfanylmethyl]-3-(2,6-dichloro-4-pyridinyl)urea
SMILESC=Nc1ccc(Cl)cc1SCNC(=O)Nc1cc(Cl)nc(Cl)c1
InChIInChI=1S/C14H11Cl3N4OS/c1-18-10-3-2-8(15)4-11(10)23-7-19-14(22)20-9-5-12(16)21-13(17)6-9/h2-6H,1,7H2,(H2,19,20,21,22)
InChIKeyPRLYKBRRTAVYFP-UHFFFAOYSA-N
XLogP5.25
TPSA66.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.70
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

1-(2,6-dichloro-4-pyridinyl)-3-prop-2-enylurea
CID 3866775
1-(2,6-dichloro-4-pyridinyl)-3-(2,2-dimethylpropyl)urea
CID 3334916
1-(3,5-dichloroanilino)-3-(2,6-dichloro-4-pyridinyl)urea
CID 2781839
1-(2,6-dichloro-4-pyridinyl)-3-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]urea
CID 3692964
1-(2,6-dichloro-4-pyridinyl)-3-(2-thiophen-2-ylethyl)urea
CID 3286045
2,6-dichloro-N-(5-chloro-2-fluorophenyl)pyridine-4-carboxamide
CID 43384924
1-[(6-bromocyclohexa-2,4-dien-1-yl)methyl]-3-(2,6-dichloro-4-pyridinyl)urea
CID 143498251
1-(2,6-dichloro-4-pyridinyl)-3-[3,5-difluoro-2-(hydroxymethyl)phenyl]urea
CID 156854528
1-[2-(4-chlorophenyl)sulfanylethyl]-3-(3,4-dichlorophenyl)urea
CID 2172172
1-(2,5-dichlorophenyl)-3-(3-methyl-2-oxobutyl)urea
CID 64993936
1-(3-chlorophenyl)-3-[2-(4-chlorophenyl)-2-oxoethyl]urea
CID 4789489
1-(2-chloro-4-pyridinyl)-3-(2-methylpropyl)urea
CID 14625226

Frequently Asked Questions

What is the IUPAC name of 1-[[5-chloro-2-(methylideneamino)phenyl]sulfanylmethyl]-3-(2,6-dichloro-4-pyridinyl)urea?
The IUPAC name of 1-[[5-chloro-2-(methylideneamino)phenyl]sulfanylmethyl]-3-(2,6-dichloro-4-pyridinyl)urea (CID 142079984) is 1-[[5-chloro-2-(methylideneamino)phenyl]sulfanylmethyl]-3-(2,6-dichloro-4-pyridinyl)urea.
What is the SMILES notation for 1-[[5-chloro-2-(methylideneamino)phenyl]sulfanylmethyl]-3-(2,6-dichloro-4-pyridinyl)urea?
The canonical SMILES for 1-[[5-chloro-2-(methylideneamino)phenyl]sulfanylmethyl]-3-(2,6-dichloro-4-pyridinyl)urea is C=Nc1ccc(Cl)cc1SCNC(=O)Nc1cc(Cl)nc(Cl)c1.
What is the InChIKey of 1-[[5-chloro-2-(methylideneamino)phenyl]sulfanylmethyl]-3-(2,6-dichloro-4-pyridinyl)urea?
The InChIKey is PRLYKBRRTAVYFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Cl3N4OS/c1-18-10-3-2-8(15)4-11(10)23-7-19-14(22)20-9-5-12(16)21-13(17)6-9/h2-6H,1,7H2,(H2,19,20,21,22).
What are the key properties of 1-[[5-chloro-2-(methylideneamino)phenyl]sulfanylmethyl]-3-(2,6-dichloro-4-pyridinyl)urea?
1-[[5-chloro-2-(methylideneamino)phenyl]sulfanylmethyl]-3-(2,6-dichloro-4-pyridinyl)urea has a molecular weight of 389.70 g/mol, XLogP of 5.25, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-chloro-2-(methylideneamino)phenyl]sulfanylmethyl]-3-(2,6-dichloro-4-pyridinyl)urea is sourced from PubChem (CID 142079984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).