1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[1-(methoxymethyl)pyrazol-4-yl]thiourea

C14H22N6OS — CID 19445663

IUPAC1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[1-(methoxymethyl)pyrazol-4-yl]thiourea
SMILESCOCn1cc(NC(=S)NCCCn2nc(C)cc2C)cn1
InChIInChI=1S/C14H22N6OS/c1-11-7-12(2)20(18-11)6-4-5-15-14(22)17-13-8-16-19(9-13)10-21-3/h7-9H,4-6,10H2,1-3H3,(H2,15,17,22)
InChIKeyWISWOSXWRRWNIW-UHFFFAOYSA-N
MW322.44 g/mol
LogP1.68
Rot. Bonds7

About 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[1-(methoxymethyl)pyrazol-4-yl]thiourea

1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[1-(methoxymethyl)pyrazol-4-yl]thiourea (PubChem CID 19445663) has the molecular formula C14H22N6OS and a molecular weight of 322.44 g/mol. Its IUPAC name is 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[1-(methoxymethyl)pyrazol-4-yl]thiourea.

Molecular Properties

Compound Name1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[1-(methoxymethyl)pyrazol-4-yl]thiourea
PubChem CID19445663
Molecular FormulaC14H22N6OS
Molecular Weight322.44 g/mol
Exact Mass322.16
IUPAC Name1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[1-(methoxymethyl)pyrazol-4-yl]thiourea
SMILESCOCn1cc(NC(=S)NCCCn2nc(C)cc2C)cn1
InChIInChI=1S/C14H22N6OS/c1-11-7-12(2)20(18-11)6-4-5-15-14(22)17-13-8-16-19(9-13)10-21-3/h7-9H,4-6,10H2,1-3H3,(H2,15,17,22)
InChIKeyWISWOSXWRRWNIW-UHFFFAOYSA-N
XLogP1.68
TPSA68.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.44
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-bromopyrazol-1-yl)propyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]thiourea
CID 19334293
1-butyl-3-[1-(2-methoxyethyl)pyrazol-4-yl]thiourea
CID 113226469
1-[3-(4,5-dichloro-3-methylpyrazol-1-yl)propyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]thiourea
CID 19573251
1-[1-(ethoxymethyl)pyrazol-4-yl]-3-(2-methoxyethyl)thiourea
CID 19445962
1-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiourea
CID 19334230
propan-2-yl 4-[3-(3,5-dimethylpyrazol-1-yl)propylcarbamothioylamino]-1-ethylpyrazole-3-carboxylate
CID 19344757
1-[4-chloro-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]thiourea
CID 19403366
1-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]thiourea
CID 19397448
N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-4-[(1-methylpyrazol-4-yl)methyl]piperazine-1-carbothioamide
CID 19291556
1-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-3-[1-(methoxymethyl)pyrazol-4-yl]thiourea
CID 19445671
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[6-(2-methoxyethoxy)-3-pyridinyl]urea
CID 78879671
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-(3-methoxypropyl)-2-methylguanidine
CID 110975431

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[1-(methoxymethyl)pyrazol-4-yl]thiourea?
The IUPAC name of 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[1-(methoxymethyl)pyrazol-4-yl]thiourea (CID 19445663) is 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[1-(methoxymethyl)pyrazol-4-yl]thiourea.
What is the SMILES notation for 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[1-(methoxymethyl)pyrazol-4-yl]thiourea?
The canonical SMILES for 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[1-(methoxymethyl)pyrazol-4-yl]thiourea is COCn1cc(NC(=S)NCCCn2nc(C)cc2C)cn1.
What is the InChIKey of 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[1-(methoxymethyl)pyrazol-4-yl]thiourea?
The InChIKey is WISWOSXWRRWNIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N6OS/c1-11-7-12(2)20(18-11)6-4-5-15-14(22)17-13-8-16-19(9-13)10-21-3/h7-9H,4-6,10H2,1-3H3,(H2,15,17,22).
What are the key properties of 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[1-(methoxymethyl)pyrazol-4-yl]thiourea?
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[1-(methoxymethyl)pyrazol-4-yl]thiourea has a molecular weight of 322.44 g/mol, XLogP of 1.68, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[1-(methoxymethyl)pyrazol-4-yl]thiourea is sourced from PubChem (CID 19445663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).