1-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-3-propan-2-ylthiourea

C14H16Cl2N4S — CID 19401451

IUPAC1-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-3-propan-2-ylthiourea
SMILESCC(C)NC(=S)Nc1ccn(Cc2c(Cl)cccc2Cl)n1
InChIInChI=1S/C14H16Cl2N4S/c1-9(2)17-14(21)18-13-6-7-20(19-13)8-10-11(15)4-3-5-12(10)16/h3-7,9H,8H2,1-2H3,(H2,17,18,19,21)
InChIKeyGISGEFWMBDKKNW-UHFFFAOYSA-N
MW343.28 g/mol
LogP3.93
Rot. Bonds4

About 1-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-3-propan-2-ylthiourea

1-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-3-propan-2-ylthiourea (PubChem CID 19401451) has the molecular formula C14H16Cl2N4S and a molecular weight of 343.28 g/mol. Its IUPAC name is 1-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-3-propan-2-ylthiourea.

Molecular Properties

Compound Name1-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-3-propan-2-ylthiourea
PubChem CID19401451
Molecular FormulaC14H16Cl2N4S
Molecular Weight343.28 g/mol
Exact Mass342.05
IUPAC Name1-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-3-propan-2-ylthiourea
SMILESCC(C)NC(=S)Nc1ccn(Cc2c(Cl)cccc2Cl)n1
InChIInChI=1S/C14H16Cl2N4S/c1-9(2)17-14(21)18-13-6-7-20(19-13)8-10-11(15)4-3-5-12(10)16/h3-7,9H,8H2,1-2H3,(H2,17,18,19,21)
InChIKeyGISGEFWMBDKKNW-UHFFFAOYSA-N
XLogP3.93
TPSA41.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.28
LogP ≤ 53.93
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-bis[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]thiourea
CID 19395194
1-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-3-(2-ethoxyphenyl)thiourea
CID 19401423
1-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-(1-methylpyrazol-3-yl)thiourea
CID 19401629
1-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-3-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]thiourea
CID 19401326
N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-2-oxopropanamide
CID 19407145
1-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-3-[(1,3-dimethylpyrazol-4-yl)methyl]thiourea
CID 19324920
1-[4-chloro-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]thiourea
CID 19401518
1-[1-[(2,6-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]thiourea
CID 19405444
1-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-(2,3-dimethylphenyl)thiourea
CID 17374982
1-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-methylthiourea
CID 19395134
1-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-3-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]thiourea
CID 19573124
1-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]thiourea
CID 19397134

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-3-propan-2-ylthiourea?
The IUPAC name of 1-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-3-propan-2-ylthiourea (CID 19401451) is 1-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-3-propan-2-ylthiourea.
What is the SMILES notation for 1-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-3-propan-2-ylthiourea?
The canonical SMILES for 1-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-3-propan-2-ylthiourea is CC(C)NC(=S)Nc1ccn(Cc2c(Cl)cccc2Cl)n1.
What is the InChIKey of 1-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-3-propan-2-ylthiourea?
The InChIKey is GISGEFWMBDKKNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16Cl2N4S/c1-9(2)17-14(21)18-13-6-7-20(19-13)8-10-11(15)4-3-5-12(10)16/h3-7,9H,8H2,1-2H3,(H2,17,18,19,21).
What are the key properties of 1-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-3-propan-2-ylthiourea?
1-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-3-propan-2-ylthiourea has a molecular weight of 343.28 g/mol, XLogP of 3.93, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-3-propan-2-ylthiourea is sourced from PubChem (CID 19401451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).