1-[3-(4,5-dichloro-3-methylpyrazol-1-yl)propyl]-3-propylthiourea

C11H18Cl2N4S — CID 19573221

IUPAC1-[3-(4,5-dichloro-3-methylpyrazol-1-yl)propyl]-3-propylthiourea
SMILESCCCNC(=S)NCCCn1nc(C)c(Cl)c1Cl
InChIInChI=1S/C11H18Cl2N4S/c1-3-5-14-11(18)15-6-4-7-17-10(13)9(12)8(2)16-17/h3-7H2,1-2H3,(H2,14,15,18)
InChIKeyIUTPDQWTRJQEEE-UHFFFAOYSA-N
MW309.27 g/mol
LogP2.76
Rot. Bonds6

About 1-[3-(4,5-dichloro-3-methylpyrazol-1-yl)propyl]-3-propylthiourea

1-[3-(4,5-dichloro-3-methylpyrazol-1-yl)propyl]-3-propylthiourea (PubChem CID 19573221) has the molecular formula C11H18Cl2N4S and a molecular weight of 309.27 g/mol. Its IUPAC name is 1-[3-(4,5-dichloro-3-methylpyrazol-1-yl)propyl]-3-propylthiourea.

Molecular Properties

Compound Name1-[3-(4,5-dichloro-3-methylpyrazol-1-yl)propyl]-3-propylthiourea
PubChem CID19573221
Molecular FormulaC11H18Cl2N4S
Molecular Weight309.27 g/mol
Exact Mass308.06
IUPAC Name1-[3-(4,5-dichloro-3-methylpyrazol-1-yl)propyl]-3-propylthiourea
SMILESCCCNC(=S)NCCCn1nc(C)c(Cl)c1Cl
InChIInChI=1S/C11H18Cl2N4S/c1-3-5-14-11(18)15-6-4-7-17-10(13)9(12)8(2)16-17/h3-7H2,1-2H3,(H2,14,15,18)
InChIKeyIUTPDQWTRJQEEE-UHFFFAOYSA-N
XLogP2.76
TPSA41.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.27
LogP ≤ 52.76
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-(4,5-dichloro-3-methylpyrazol-1-yl)propyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]thiourea
CID 19573251
1-butyl-3-[3-(4,5-dichloro-3-methylpyrazol-1-yl)propyl]urea
CID 19334062
1-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-3-(3-methoxypropyl)thiourea
CID 4768528
2-(4-chloropyrazol-1-yl)-N-[3-(4,5-dichloro-3-methylpyrazol-1-yl)propyl]acetamide
CID 19525075
4-chloro-N-[3-(4,5-dichloro-3-methylpyrazol-1-yl)propyl]benzamide
CID 19332207
1-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-3-[3-(4,5-dichloro-3-methylpyrazol-1-yl)propyl]thiourea
CID 19573232
4-chloro-N-[3-(4,5-dichloro-3-methylpyrazol-1-yl)propyl]-1-ethylpyrazole-3-carboxamide
CID 19263512
1-(3-imidazol-1-ylpropyl)-3-propylthiourea
CID 17374308
4-chloro-N-[3-(4,5-dichloro-3-methylpyrazol-1-yl)propyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 19506699
3-(4-bromo-5-methylpyrazol-1-yl)-N-[3-(4,5-dichloro-3-methylpyrazol-1-yl)propyl]propanamide
CID 19541656
N-[3-(4,5-dichloro-3-methylpyrazol-1-yl)propyl]-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
CID 19557958
N-[3-(4,5-dichloro-3-methylpyrazol-1-yl)propyl]-3-(4-methylphenyl)-1H-pyrazole-5-carboxamide
CID 19513158

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4,5-dichloro-3-methylpyrazol-1-yl)propyl]-3-propylthiourea?
The IUPAC name of 1-[3-(4,5-dichloro-3-methylpyrazol-1-yl)propyl]-3-propylthiourea (CID 19573221) is 1-[3-(4,5-dichloro-3-methylpyrazol-1-yl)propyl]-3-propylthiourea.
What is the SMILES notation for 1-[3-(4,5-dichloro-3-methylpyrazol-1-yl)propyl]-3-propylthiourea?
The canonical SMILES for 1-[3-(4,5-dichloro-3-methylpyrazol-1-yl)propyl]-3-propylthiourea is CCCNC(=S)NCCCn1nc(C)c(Cl)c1Cl.
What is the InChIKey of 1-[3-(4,5-dichloro-3-methylpyrazol-1-yl)propyl]-3-propylthiourea?
The InChIKey is IUTPDQWTRJQEEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18Cl2N4S/c1-3-5-14-11(18)15-6-4-7-17-10(13)9(12)8(2)16-17/h3-7H2,1-2H3,(H2,14,15,18).
What are the key properties of 1-[3-(4,5-dichloro-3-methylpyrazol-1-yl)propyl]-3-propylthiourea?
1-[3-(4,5-dichloro-3-methylpyrazol-1-yl)propyl]-3-propylthiourea has a molecular weight of 309.27 g/mol, XLogP of 2.76, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4,5-dichloro-3-methylpyrazol-1-yl)propyl]-3-propylthiourea is sourced from PubChem (CID 19573221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).