1-[4-chloro-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-propylthiourea

C14H15Cl3N4S — CID 17266174

IUPAC1-[4-chloro-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-propylthiourea
SMILESCCCNC(=S)Nc1nn(Cc2ccc(Cl)cc2Cl)cc1Cl
InChIInChI=1S/C14H15Cl3N4S/c1-2-5-18-14(22)19-13-12(17)8-21(20-13)7-9-3-4-10(15)6-11(9)16/h3-4,6,8H,2,5,7H2,1H3,(H2,18,19,20,22)
InChIKeyHTDURNLMPASQMY-UHFFFAOYSA-N
MW377.73 g/mol
LogP4.59
Rot. Bonds5

About 1-[4-chloro-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-propylthiourea

1-[4-chloro-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-propylthiourea (PubChem CID 17266174) has the molecular formula C14H15Cl3N4S and a molecular weight of 377.73 g/mol. Its IUPAC name is 1-[4-chloro-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-propylthiourea.

Molecular Properties

Compound Name1-[4-chloro-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-propylthiourea
PubChem CID17266174
Molecular FormulaC14H15Cl3N4S
Molecular Weight377.73 g/mol
Exact Mass376.01
IUPAC Name1-[4-chloro-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-propylthiourea
SMILESCCCNC(=S)Nc1nn(Cc2ccc(Cl)cc2Cl)cc1Cl
InChIInChI=1S/C14H15Cl3N4S/c1-2-5-18-14(22)19-13-12(17)8-21(20-13)7-9-3-4-10(15)6-11(9)16/h3-4,6,8H,2,5,7H2,1H3,(H2,18,19,20,22)
InChIKeyHTDURNLMPASQMY-UHFFFAOYSA-N
XLogP4.59
TPSA41.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.73
LogP ≤ 54.59
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-[4-chloro-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-[(4-chlorophenyl)methyl]thiourea
CID 2211450
1-[4-bromo-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-ethylthiourea
CID 19399081
1-[4-chloro-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]thiourea
CID 19399450
1-(1-benzyl-4-chloropyrazol-3-yl)-3-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]thiourea
CID 19399525
1-[4-chloro-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(3,4-dimethoxyphenyl)thiourea
CID 1295059
1-[4-chloro-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]thiourea
CID 19399454
N-[4-chloro-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-2-(4-chloropyrazol-1-yl)acetamide
CID 19524964
N-[4-chloro-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(4-chloropyrazol-1-yl)propanamide
CID 19539586
N-[4-chloro-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-2,2,2-trifluoroacetamide
CID 19396848
1-[4-chloro-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-(2-phenylethyl)thiourea
CID 19401468
1-[4-bromo-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(3,4-dichlorophenyl)thiourea
CID 19399092
N-[4-chloro-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-1-methylpyrazole-3-carboxamide
CID 19262561

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-propylthiourea?
The IUPAC name of 1-[4-chloro-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-propylthiourea (CID 17266174) is 1-[4-chloro-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-propylthiourea.
What is the SMILES notation for 1-[4-chloro-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-propylthiourea?
The canonical SMILES for 1-[4-chloro-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-propylthiourea is CCCNC(=S)Nc1nn(Cc2ccc(Cl)cc2Cl)cc1Cl.
What is the InChIKey of 1-[4-chloro-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-propylthiourea?
The InChIKey is HTDURNLMPASQMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15Cl3N4S/c1-2-5-18-14(22)19-13-12(17)8-21(20-13)7-9-3-4-10(15)6-11(9)16/h3-4,6,8H,2,5,7H2,1H3,(H2,18,19,20,22).
What are the key properties of 1-[4-chloro-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-propylthiourea?
1-[4-chloro-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-propylthiourea has a molecular weight of 377.73 g/mol, XLogP of 4.59, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-propylthiourea is sourced from PubChem (CID 17266174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).