1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-(3-methoxypropyl)thiourea

C17H24N4OS — CID 19324828

IUPAC1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-(3-methoxypropyl)thiourea
SMILESCOCCCNC(=S)NCc1c(C)nn(-c2ccccc2)c1C
InChIInChI=1S/C17H24N4OS/c1-13-16(12-19-17(23)18-10-7-11-22-3)14(2)21(20-13)15-8-5-4-6-9-15/h4-6,8-9H,7,10-12H2,1-3H3,(H2,18,19,23)
InChIKeyUOBUHMHUTJJLGY-UHFFFAOYSA-N
MW332.47 g/mol
LogP2.49
Rot. Bonds7

About 1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-(3-methoxypropyl)thiourea

1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-(3-methoxypropyl)thiourea (PubChem CID 19324828) has the molecular formula C17H24N4OS and a molecular weight of 332.47 g/mol. Its IUPAC name is 1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-(3-methoxypropyl)thiourea.

Molecular Properties

Compound Name1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-(3-methoxypropyl)thiourea
PubChem CID19324828
Molecular FormulaC17H24N4OS
Molecular Weight332.47 g/mol
Exact Mass332.17
IUPAC Name1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-(3-methoxypropyl)thiourea
SMILESCOCCCNC(=S)NCc1c(C)nn(-c2ccccc2)c1C
InChIInChI=1S/C17H24N4OS/c1-13-16(12-19-17(23)18-10-7-11-22-3)14(2)21(20-13)15-8-5-4-6-9-15/h4-6,8-9H,7,10-12H2,1-3H3,(H2,18,19,23)
InChIKeyUOBUHMHUTJJLGY-UHFFFAOYSA-N
XLogP2.49
TPSA51.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.47
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-(3-ethoxypropyl)thiourea
CID 19324836
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-methoxypropanamide
CID 35760836
1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-(2-methoxyphenyl)thiourea
CID 19324823
1-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-(2-methoxyethoxy)methanamine
CID 82714639
2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylamino]ethanol
CID 43406566
1-[3-(cyclopropylmethoxy)propyl]-3-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]urea
CID 86994167
N-[3-(2-methoxyethoxy)propyl]-3,5-dimethyl-1-phenylpyrazole-4-carboxamide
CID 134029697
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-methoxy-4-methylbenzamide
CID 8531518
4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-(2-methoxyethyl)piperazine-1-carbothioamide
CID 19291616
5-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylamino]pentan-1-ol
CID 107303026
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-4-phenoxybutanamide
CID 46653199
1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-(3-methoxypropyl)thiourea
CID 47950274

Frequently Asked Questions

What is the IUPAC name of 1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-(3-methoxypropyl)thiourea?
The IUPAC name of 1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-(3-methoxypropyl)thiourea (CID 19324828) is 1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-(3-methoxypropyl)thiourea.
What is the SMILES notation for 1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-(3-methoxypropyl)thiourea?
The canonical SMILES for 1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-(3-methoxypropyl)thiourea is COCCCNC(=S)NCc1c(C)nn(-c2ccccc2)c1C.
What is the InChIKey of 1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-(3-methoxypropyl)thiourea?
The InChIKey is UOBUHMHUTJJLGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4OS/c1-13-16(12-19-17(23)18-10-7-11-22-3)14(2)21(20-13)15-8-5-4-6-9-15/h4-6,8-9H,7,10-12H2,1-3H3,(H2,18,19,23).
What are the key properties of 1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-(3-methoxypropyl)thiourea?
1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-(3-methoxypropyl)thiourea has a molecular weight of 332.47 g/mol, XLogP of 2.49, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-(3-methoxypropyl)thiourea is sourced from PubChem (CID 19324828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).