1-[3-(4-chloro-3-methylpyrazol-1-yl)propyl]-3-(3,4-dichlorophenyl)thiourea

C14H15Cl3N4S — CID 17299784

IUPAC1-[3-(4-chloro-3-methylpyrazol-1-yl)propyl]-3-(3,4-dichlorophenyl)thiourea
SMILESCc1nn(CCCNC(=S)Nc2ccc(Cl)c(Cl)c2)cc1Cl
InChIInChI=1S/C14H15Cl3N4S/c1-9-13(17)8-21(20-9)6-2-5-18-14(22)19-10-3-4-11(15)12(16)7-10/h3-4,7-8H,2,5-6H2,1H3,(H2,18,19,22)
InChIKeyLSLZZXVGHCVZGA-UHFFFAOYSA-N
MW377.73 g/mol
LogP4.53
Rot. Bonds5

About 1-[3-(4-chloro-3-methylpyrazol-1-yl)propyl]-3-(3,4-dichlorophenyl)thiourea

1-[3-(4-chloro-3-methylpyrazol-1-yl)propyl]-3-(3,4-dichlorophenyl)thiourea (PubChem CID 17299784) has the molecular formula C14H15Cl3N4S and a molecular weight of 377.73 g/mol. Its IUPAC name is 1-[3-(4-chloro-3-methylpyrazol-1-yl)propyl]-3-(3,4-dichlorophenyl)thiourea.

Molecular Properties

Compound Name1-[3-(4-chloro-3-methylpyrazol-1-yl)propyl]-3-(3,4-dichlorophenyl)thiourea
PubChem CID17299784
Molecular FormulaC14H15Cl3N4S
Molecular Weight377.73 g/mol
Exact Mass376.01
IUPAC Name1-[3-(4-chloro-3-methylpyrazol-1-yl)propyl]-3-(3,4-dichlorophenyl)thiourea
SMILESCc1nn(CCCNC(=S)Nc2ccc(Cl)c(Cl)c2)cc1Cl
InChIInChI=1S/C14H15Cl3N4S/c1-9-13(17)8-21(20-9)6-2-5-18-14(22)19-10-3-4-11(15)12(16)7-10/h3-4,7-8H,2,5-6H2,1H3,(H2,18,19,22)
InChIKeyLSLZZXVGHCVZGA-UHFFFAOYSA-N
XLogP4.53
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 ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(3,4-dichlorophenyl)-3-[3-(4-methylpyrazol-1-yl)propyl]thiourea
CID 19572992
1-[3-(4-chloro-3-methylpyrazol-1-yl)propyl]-3-[3-(dimethylamino)propyl]thiourea
CID 4776183
1-[3-(4-chloro-3-methylpyrazol-1-yl)propyl]-3-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]thiourea
CID 19572831
1-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-3-(3-methylphenyl)thiourea
CID 19573015
1-decyl-3-(3,4-dichlorophenyl)thiourea
CID 19651195
1-(3-chloro-4-fluorophenyl)-3-(3-pyrazol-1-ylpropyl)thiourea
CID 19573275
3-[(3,4-dichlorophenyl)carbamothioylamino]propanoic acid
CID 2826683
1-(3-chlorophenyl)-3-[3-(3-methylpyrazol-1-yl)propyl]thiourea
CID 19334374
1-(3-chlorophenyl)-3-[3-(4-methylpyrazol-1-yl)propyl]thiourea
CID 19572965
1-[3-(4-chloro-5-methylpyrazol-1-yl)propyl]-3-(3,4-dimethylphenyl)thiourea
CID 17255319
N-[3-(4-chloro-3-methylpyrazol-1-yl)propyl]-2,4-dimethylbenzamide
CID 19325839
1-(4-methylphenyl)-3-[3-(3-methylpyrazol-1-yl)propyl]thiourea
CID 19334364

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-chloro-3-methylpyrazol-1-yl)propyl]-3-(3,4-dichlorophenyl)thiourea?
The IUPAC name of 1-[3-(4-chloro-3-methylpyrazol-1-yl)propyl]-3-(3,4-dichlorophenyl)thiourea (CID 17299784) is 1-[3-(4-chloro-3-methylpyrazol-1-yl)propyl]-3-(3,4-dichlorophenyl)thiourea.
What is the SMILES notation for 1-[3-(4-chloro-3-methylpyrazol-1-yl)propyl]-3-(3,4-dichlorophenyl)thiourea?
The canonical SMILES for 1-[3-(4-chloro-3-methylpyrazol-1-yl)propyl]-3-(3,4-dichlorophenyl)thiourea is Cc1nn(CCCNC(=S)Nc2ccc(Cl)c(Cl)c2)cc1Cl.
What is the InChIKey of 1-[3-(4-chloro-3-methylpyrazol-1-yl)propyl]-3-(3,4-dichlorophenyl)thiourea?
The InChIKey is LSLZZXVGHCVZGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15Cl3N4S/c1-9-13(17)8-21(20-9)6-2-5-18-14(22)19-10-3-4-11(15)12(16)7-10/h3-4,7-8H,2,5-6H2,1H3,(H2,18,19,22).
What are the key properties of 1-[3-(4-chloro-3-methylpyrazol-1-yl)propyl]-3-(3,4-dichlorophenyl)thiourea?
1-[3-(4-chloro-3-methylpyrazol-1-yl)propyl]-3-(3,4-dichlorophenyl)thiourea has a molecular weight of 377.73 g/mol, XLogP of 4.53, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-chloro-3-methylpyrazol-1-yl)propyl]-3-(3,4-dichlorophenyl)thiourea is sourced from PubChem (CID 17299784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).