1-(3,4-dichlorophenyl)-3-[(2-ethylpyrazol-3-yl)methyl]thiourea

C13H14Cl2N4S — CID 19326949

IUPAC1-(3,4-dichlorophenyl)-3-[(2-ethylpyrazol-3-yl)methyl]thiourea
SMILESCCn1nccc1CNC(=S)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H14Cl2N4S/c1-2-19-10(5-6-17-19)8-16-13(20)18-9-3-4-11(14)12(15)7-9/h3-7H,2,8H2,1H3,(H2,16,18,20)
InChIKeyWDIWUVWOIKTULP-UHFFFAOYSA-N
MW329.26 g/mol
LogP3.70
Rot. Bonds4

About 1-(3,4-dichlorophenyl)-3-[(2-ethylpyrazol-3-yl)methyl]thiourea

1-(3,4-dichlorophenyl)-3-[(2-ethylpyrazol-3-yl)methyl]thiourea (PubChem CID 19326949) has the molecular formula C13H14Cl2N4S and a molecular weight of 329.26 g/mol. Its IUPAC name is 1-(3,4-dichlorophenyl)-3-[(2-ethylpyrazol-3-yl)methyl]thiourea.

Molecular Properties

Compound Name1-(3,4-dichlorophenyl)-3-[(2-ethylpyrazol-3-yl)methyl]thiourea
PubChem CID19326949
Molecular FormulaC13H14Cl2N4S
Molecular Weight329.26 g/mol
Exact Mass328.03
IUPAC Name1-(3,4-dichlorophenyl)-3-[(2-ethylpyrazol-3-yl)methyl]thiourea
SMILESCCn1nccc1CNC(=S)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H14Cl2N4S/c1-2-19-10(5-6-17-19)8-16-13(20)18-9-3-4-11(14)12(15)7-9/h3-7H,2,8H2,1H3,(H2,16,18,20)
InChIKeyWDIWUVWOIKTULP-UHFFFAOYSA-N
XLogP3.70
TPSA41.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.26
LogP ≤ 53.70
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-(3,4-dichlorophenyl)-3-[(1-ethylpyrazol-3-yl)methyl]thiourea
CID 19571907
1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-[(2-ethylpyrazol-3-yl)methyl]thiourea
CID 19326966
1-[(2-ethylpyrazol-3-yl)methyl]-3-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]thiourea
CID 4777293
1,3-bis(3,4-dichlorophenyl)thiourea
CID 4763349
1-(3,4-dichlorophenyl)-3-(pyridin-2-ylmethyl)thiourea
CID 886442
1-(3,4-dichlorophenyl)-3-(2,2-dimethylpropyl)thiourea
CID 54758020
4-chloro-N-[(2-ethylpyrazol-3-yl)methyl]aniline
CID 115866130
1-decyl-3-(3,4-dichlorophenyl)thiourea
CID 19651195
4-chloro-N-[(2-ethylpyrazol-3-yl)methyl]benzamide
CID 19581522
1-(3,4-dichlorophenyl)-3-[3-(4-methylpyrazol-1-yl)propyl]thiourea
CID 19572992
N-[4-chloro-3-[(2-ethylpyrazol-3-yl)methylamino]phenyl]methanesulfonamide
CID 114555179
3-(3,4-dichlorophenyl)-1-methyl-1-[(2-methylpyrazol-3-yl)methyl]thiourea
CID 19464839

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dichlorophenyl)-3-[(2-ethylpyrazol-3-yl)methyl]thiourea?
The IUPAC name of 1-(3,4-dichlorophenyl)-3-[(2-ethylpyrazol-3-yl)methyl]thiourea (CID 19326949) is 1-(3,4-dichlorophenyl)-3-[(2-ethylpyrazol-3-yl)methyl]thiourea.
What is the SMILES notation for 1-(3,4-dichlorophenyl)-3-[(2-ethylpyrazol-3-yl)methyl]thiourea?
The canonical SMILES for 1-(3,4-dichlorophenyl)-3-[(2-ethylpyrazol-3-yl)methyl]thiourea is CCn1nccc1CNC(=S)Nc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 1-(3,4-dichlorophenyl)-3-[(2-ethylpyrazol-3-yl)methyl]thiourea?
The InChIKey is WDIWUVWOIKTULP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Cl2N4S/c1-2-19-10(5-6-17-19)8-16-13(20)18-9-3-4-11(14)12(15)7-9/h3-7H,2,8H2,1H3,(H2,16,18,20).
What are the key properties of 1-(3,4-dichlorophenyl)-3-[(2-ethylpyrazol-3-yl)methyl]thiourea?
1-(3,4-dichlorophenyl)-3-[(2-ethylpyrazol-3-yl)methyl]thiourea has a molecular weight of 329.26 g/mol, XLogP of 3.70, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dichlorophenyl)-3-[(2-ethylpyrazol-3-yl)methyl]thiourea is sourced from PubChem (CID 19326949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).