1-(4-chloropyridazin-3-yl)-3-[2-(2,6-dichlorophenyl)propyl]thiourea

C14H13Cl3N4S — CID 139623251

IUPAC1-(4-chloropyridazin-3-yl)-3-[2-(2,6-dichlorophenyl)propyl]thiourea
SMILESCC(CNC(=S)Nc1nnccc1Cl)c1c(Cl)cccc1Cl
InChIInChI=1S/C14H13Cl3N4S/c1-8(12-9(15)3-2-4-10(12)16)7-18-14(22)20-13-11(17)5-6-19-21-13/h2-6,8H,7H2,1H3,(H2,18,20,21,22)
InChIKeyRNOXHNIZUWTWAL-UHFFFAOYSA-N
MW375.71 g/mol
LogP4.53
Rot. Bonds4

About 1-(4-chloropyridazin-3-yl)-3-[2-(2,6-dichlorophenyl)propyl]thiourea

1-(4-chloropyridazin-3-yl)-3-[2-(2,6-dichlorophenyl)propyl]thiourea (PubChem CID 139623251) has the molecular formula C14H13Cl3N4S and a molecular weight of 375.71 g/mol. Its IUPAC name is 1-(4-chloropyridazin-3-yl)-3-[2-(2,6-dichlorophenyl)propyl]thiourea.

Molecular Properties

Compound Name1-(4-chloropyridazin-3-yl)-3-[2-(2,6-dichlorophenyl)propyl]thiourea
PubChem CID139623251
Molecular FormulaC14H13Cl3N4S
Molecular Weight375.71 g/mol
Exact Mass373.99
IUPAC Name1-(4-chloropyridazin-3-yl)-3-[2-(2,6-dichlorophenyl)propyl]thiourea
SMILESCC(CNC(=S)Nc1nnccc1Cl)c1c(Cl)cccc1Cl
InChIInChI=1S/C14H13Cl3N4S/c1-8(12-9(15)3-2-4-10(12)16)7-18-14(22)20-13-11(17)5-6-19-21-13/h2-6,8H,7H2,1H3,(H2,18,20,21,22)
InChIKeyRNOXHNIZUWTWAL-UHFFFAOYSA-N
XLogP4.53
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.71
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(3-chloropyrazin-2-yl)-3-[2-(2,6-dichlorophenyl)propyl]thiourea
CID 139623226
1-[4-chloro-1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-3-(2-methylpropyl)thiourea
CID 19401662
1-(3-chloro-2-pyridinyl)-3-[2-(2,6-dimethoxyphenyl)ethyl]thiourea
CID 19703713
2-amino-N-[2-(2,6-dichlorophenyl)propyl]acetamide
CID 119315000
(2R)-2-amino-N-[2-(2,6-dichlorophenyl)propyl]propanamide;hydrochloride
CID 119315009
1-phenyl-3-(2-phenylpropyl)thiourea
CID 115570733
N-[2-(2,6-dichlorophenyl)propyl]-2-(methylamino)acetamide;hydrochloride
CID 119768749
1-(3-chloropyrazin-2-yl)-3-[2-(2,6-dichlorophenyl)ethyl]thiourea
CID 19704024
1-[(2R)-2-phenylpropyl]-3-(4-propan-2-ylphenyl)thiourea
CID 8658472
4-amino-N-[2-(2,6-dichlorophenyl)propyl]pentanamide
CID 120562053
[(1R)-1-(2-chloro-6-fluorophenyl)-2-[(3,5-dimethylphenyl)carbamothioylamino]ethyl]-dimethylazanium
CID 8656810
[(1S)-1-(2-chloro-6-fluorophenyl)-2-[(4-ethylphenyl)carbamothioylamino]ethyl]-dimethylazanium
CID 8656817

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloropyridazin-3-yl)-3-[2-(2,6-dichlorophenyl)propyl]thiourea?
The IUPAC name of 1-(4-chloropyridazin-3-yl)-3-[2-(2,6-dichlorophenyl)propyl]thiourea (CID 139623251) is 1-(4-chloropyridazin-3-yl)-3-[2-(2,6-dichlorophenyl)propyl]thiourea.
What is the SMILES notation for 1-(4-chloropyridazin-3-yl)-3-[2-(2,6-dichlorophenyl)propyl]thiourea?
The canonical SMILES for 1-(4-chloropyridazin-3-yl)-3-[2-(2,6-dichlorophenyl)propyl]thiourea is CC(CNC(=S)Nc1nnccc1Cl)c1c(Cl)cccc1Cl.
What is the InChIKey of 1-(4-chloropyridazin-3-yl)-3-[2-(2,6-dichlorophenyl)propyl]thiourea?
The InChIKey is RNOXHNIZUWTWAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13Cl3N4S/c1-8(12-9(15)3-2-4-10(12)16)7-18-14(22)20-13-11(17)5-6-19-21-13/h2-6,8H,7H2,1H3,(H2,18,20,21,22).
What are the key properties of 1-(4-chloropyridazin-3-yl)-3-[2-(2,6-dichlorophenyl)propyl]thiourea?
1-(4-chloropyridazin-3-yl)-3-[2-(2,6-dichlorophenyl)propyl]thiourea has a molecular weight of 375.71 g/mol, XLogP of 4.53, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloropyridazin-3-yl)-3-[2-(2,6-dichlorophenyl)propyl]thiourea is sourced from PubChem (CID 139623251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).