1-[1-[(3-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(oxolan-2-ylmethyl)thiourea

C18H23ClN4OS — CID 19344574

IUPAC1-[1-[(3-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(oxolan-2-ylmethyl)thiourea
SMILESCc1nn(Cc2cccc(Cl)c2)c(C)c1NC(=S)NCC1CCCO1
InChIInChI=1S/C18H23ClN4OS/c1-12-17(21-18(25)20-10-16-7-4-8-24-16)13(2)23(22-12)11-14-5-3-6-15(19)9-14/h3,5-6,9,16H,4,7-8,10-11H2,1-2H3,(H2,20,21,25)
InChIKeyXDGRZOVKCDLNPK-UHFFFAOYSA-N
MW378.93 g/mol
LogP3.67
Rot. Bonds5

About 1-[1-[(3-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(oxolan-2-ylmethyl)thiourea

1-[1-[(3-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(oxolan-2-ylmethyl)thiourea (PubChem CID 19344574) has the molecular formula C18H23ClN4OS and a molecular weight of 378.93 g/mol. Its IUPAC name is 1-[1-[(3-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(oxolan-2-ylmethyl)thiourea.

Molecular Properties

Compound Name1-[1-[(3-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(oxolan-2-ylmethyl)thiourea
PubChem CID19344574
Molecular FormulaC18H23ClN4OS
Molecular Weight378.93 g/mol
Exact Mass378.13
IUPAC Name1-[1-[(3-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(oxolan-2-ylmethyl)thiourea
SMILESCc1nn(Cc2cccc(Cl)c2)c(C)c1NC(=S)NCC1CCCO1
InChIInChI=1S/C18H23ClN4OS/c1-12-17(21-18(25)20-10-16-7-4-8-24-16)13(2)23(22-12)11-14-5-3-6-15(19)9-14/h3,5-6,9,16H,4,7-8,10-11H2,1-2H3,(H2,20,21,25)
InChIKeyXDGRZOVKCDLNPK-UHFFFAOYSA-N
XLogP3.67
TPSA51.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.93
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[1-[(4-Chlorophenyl)methyl]-4-pyrazolyl]-3-(2-oxolanylmethyl)thiourea
CID 2956728
2-(3-chlorophenyl)-N-(tetrahydro-2-furanylmethyl)-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepine-5(6H)-carboxamide
CID 53165114
1-[[5-Chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]-3-(oxolan-2-ylmethyl)thiourea
CID 3280583
1-[(Z)-[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 7920204
1-[(Z)-[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 7920205
1-[1-(2-fluorobenzyl)-3,5-dimethyl-1H-pyrazol-4-yl]-3-(tetrahydrofuran-2-ylmethyl)urea
CID 17183461
1-[1-[(3-Fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(2-methoxyethyl)thiourea
CID 17266996
1-[1-[(4-Fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(oxolan-2-ylmethyl)thiourea
CID 19342458
1-[1-[(4-Fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(2-methoxyethyl)thiourea
CID 19342491
1-[1-[(2-Chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(oxolan-2-ylmethyl)thiourea
CID 19342975
1-[1-[(2-Chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(3-methoxypropyl)thiourea
CID 19342977
1-Butyl-3-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
CID 19342984

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(3-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(oxolan-2-ylmethyl)thiourea?
The IUPAC name of 1-[1-[(3-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(oxolan-2-ylmethyl)thiourea (CID 19344574) is 1-[1-[(3-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(oxolan-2-ylmethyl)thiourea.
What is the SMILES notation for 1-[1-[(3-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(oxolan-2-ylmethyl)thiourea?
The canonical SMILES for 1-[1-[(3-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(oxolan-2-ylmethyl)thiourea is Cc1nn(Cc2cccc(Cl)c2)c(C)c1NC(=S)NCC1CCCO1.
What is the InChIKey of 1-[1-[(3-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(oxolan-2-ylmethyl)thiourea?
The InChIKey is XDGRZOVKCDLNPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClN4OS/c1-12-17(21-18(25)20-10-16-7-4-8-24-16)13(2)23(22-12)11-14-5-3-6-15(19)9-14/h3,5-6,9,16H,4,7-8,10-11H2,1-2H3,(H2,20,21,25).
What are the key properties of 1-[1-[(3-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(oxolan-2-ylmethyl)thiourea?
1-[1-[(3-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(oxolan-2-ylmethyl)thiourea has a molecular weight of 378.93 g/mol, XLogP of 3.67, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(3-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(oxolan-2-ylmethyl)thiourea is sourced from PubChem (CID 19344574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).