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

C14H16Cl2N4S — CID 19452331

IUPAC3-(2,4-dichlorophenyl)-1-[(1-ethylpyrazol-3-yl)methyl]-1-methylthiourea
SMILESCCn1ccc(CN(C)C(=S)Nc2ccc(Cl)cc2Cl)n1
InChIInChI=1S/C14H16Cl2N4S/c1-3-20-7-6-11(18-20)9-19(2)14(21)17-13-5-4-10(15)8-12(13)16/h4-8H,3,9H2,1-2H3,(H,17,21)
InChIKeyROIBADKPQVDGSA-UHFFFAOYSA-N
MW343.28 g/mol
LogP4.04
Rot. Bonds4

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

3-(2,4-dichlorophenyl)-1-[(1-ethylpyrazol-3-yl)methyl]-1-methylthiourea (PubChem CID 19452331) has the molecular formula C14H16Cl2N4S and a molecular weight of 343.28 g/mol. Its IUPAC name is 3-(2,4-dichlorophenyl)-1-[(1-ethylpyrazol-3-yl)methyl]-1-methylthiourea.

Molecular Properties

Compound Name3-(2,4-dichlorophenyl)-1-[(1-ethylpyrazol-3-yl)methyl]-1-methylthiourea
PubChem CID19452331
Molecular FormulaC14H16Cl2N4S
Molecular Weight343.28 g/mol
Exact Mass342.05
IUPAC Name3-(2,4-dichlorophenyl)-1-[(1-ethylpyrazol-3-yl)methyl]-1-methylthiourea
SMILESCCn1ccc(CN(C)C(=S)Nc2ccc(Cl)cc2Cl)n1
InChIInChI=1S/C14H16Cl2N4S/c1-3-20-7-6-11(18-20)9-19(2)14(21)17-13-5-4-10(15)8-12(13)16/h4-8H,3,9H2,1-2H3,(H,17,21)
InChIKeyROIBADKPQVDGSA-UHFFFAOYSA-N
XLogP4.04
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.28
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(1-ethylpyrazol-3-yl)methyl]-1-methyl-3-(2-methylphenyl)thiourea
CID 19452316
1-[(1-ethylpyrazol-3-yl)methyl]-1-methyl-3-naphthalen-1-ylthiourea
CID 19452294
1-[(4-chloro-1-methylpyrazol-5-yl)methyl]-3-(2,4-dichlorophenyl)-1-methylthiourea
CID 19465039
1-[(1-ethylpyrazol-3-yl)methyl]-3-(3-methoxyphenyl)-1-methylthiourea
CID 19452318
3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-1-[(1-ethylpyrazol-3-yl)methyl]-1-methylthiourea
CID 19456049
N-(2,5-dichlorophenyl)-1-ethylpyrazole-3-carboxamide
CID 841339
2-chloro-N-[(1-ethylpyrazol-3-yl)methyl]-N-methylbenzamide
CID 19449817
1-(3,4-dichlorophenyl)-3-[(1-ethylpyrazol-3-yl)methyl]thiourea
CID 19571907
3-(2,4-dichlorophenyl)-1-[(2,4-dichlorophenyl)carbamothioylamino]-1-methylthiourea
CID 2370185
1-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-3-(2,4-dichlorophenyl)thiourea
CID 19572034
4,5-dibromo-N-[(1-ethylpyrazol-3-yl)methyl]-N-methylthiophene-2-carboxamide
CID 19449890
1-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-3-[2-(difluoromethoxy)-4-methylphenyl]-1-methylthiourea
CID 19456105

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dichlorophenyl)-1-[(1-ethylpyrazol-3-yl)methyl]-1-methylthiourea?
The IUPAC name of 3-(2,4-dichlorophenyl)-1-[(1-ethylpyrazol-3-yl)methyl]-1-methylthiourea (CID 19452331) is 3-(2,4-dichlorophenyl)-1-[(1-ethylpyrazol-3-yl)methyl]-1-methylthiourea.
What is the SMILES notation for 3-(2,4-dichlorophenyl)-1-[(1-ethylpyrazol-3-yl)methyl]-1-methylthiourea?
The canonical SMILES for 3-(2,4-dichlorophenyl)-1-[(1-ethylpyrazol-3-yl)methyl]-1-methylthiourea is CCn1ccc(CN(C)C(=S)Nc2ccc(Cl)cc2Cl)n1.
What is the InChIKey of 3-(2,4-dichlorophenyl)-1-[(1-ethylpyrazol-3-yl)methyl]-1-methylthiourea?
The InChIKey is ROIBADKPQVDGSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16Cl2N4S/c1-3-20-7-6-11(18-20)9-19(2)14(21)17-13-5-4-10(15)8-12(13)16/h4-8H,3,9H2,1-2H3,(H,17,21).
What are the key properties of 3-(2,4-dichlorophenyl)-1-[(1-ethylpyrazol-3-yl)methyl]-1-methylthiourea?
3-(2,4-dichlorophenyl)-1-[(1-ethylpyrazol-3-yl)methyl]-1-methylthiourea has a molecular weight of 343.28 g/mol, XLogP of 4.04, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dichlorophenyl)-1-[(1-ethylpyrazol-3-yl)methyl]-1-methylthiourea is sourced from PubChem (CID 19452331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).