1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]thiourea

C16H26N6S — CID 19324813

IUPAC1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]thiourea
SMILESCc1cc(C)n(CCCNC(=S)NCc2c(C)nn(C)c2C)n1
InChIInChI=1S/C16H26N6S/c1-11-9-12(2)22(19-11)8-6-7-17-16(23)18-10-15-13(3)20-21(5)14(15)4/h9H,6-8,10H2,1-5H3,(H2,17,18,23)
InChIKeyIYCOYKNPFPWXSI-UHFFFAOYSA-N
MW334.49 g/mol
LogP1.90
Rot. Bonds6

About 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]thiourea

1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]thiourea (PubChem CID 19324813) has the molecular formula C16H26N6S and a molecular weight of 334.49 g/mol. Its IUPAC name is 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]thiourea.

Molecular Properties

Compound Name1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]thiourea
PubChem CID19324813
Molecular FormulaC16H26N6S
Molecular Weight334.49 g/mol
Exact Mass334.19
IUPAC Name1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]thiourea
SMILESCc1cc(C)n(CCCNC(=S)NCc2c(C)nn(C)c2C)n1
InChIInChI=1S/C16H26N6S/c1-11-9-12(2)22(19-11)8-6-7-17-16(23)18-10-15-13(3)20-21(5)14(15)4/h9H,6-8,10H2,1-5H3,(H2,17,18,23)
InChIKeyIYCOYKNPFPWXSI-UHFFFAOYSA-N
XLogP1.90
TPSA59.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.49
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-amino-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]thiourea
CID 79242122
1-[3-(4-bromopyrazol-1-yl)propyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]thiourea
CID 19334293
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-methylguanidine
CID 111279339
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-methylguanidine;hydroiodide
CID 111279338
2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine
CID 111278687
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[(1,3-diphenylpyrazol-4-yl)methyl]thiourea
CID 19325039
N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylpropanamide
CID 115571202
1,3-bis[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine;hydroiodide
CID 111278100
1-(furan-2-ylmethyl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]thiourea
CID 17282055
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[1-(methoxymethyl)pyrazol-4-yl]thiourea
CID 19445663
1-(5-chloro-2-methylphenyl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]thiourea
CID 17283812

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]thiourea?
The IUPAC name of 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]thiourea (CID 19324813) is 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]thiourea.
What is the SMILES notation for 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]thiourea?
The canonical SMILES for 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]thiourea is Cc1cc(C)n(CCCNC(=S)NCc2c(C)nn(C)c2C)n1.
What is the InChIKey of 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]thiourea?
The InChIKey is IYCOYKNPFPWXSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N6S/c1-11-9-12(2)22(19-11)8-6-7-17-16(23)18-10-15-13(3)20-21(5)14(15)4/h9H,6-8,10H2,1-5H3,(H2,17,18,23).
What are the key properties of 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]thiourea?
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]thiourea has a molecular weight of 334.49 g/mol, XLogP of 1.90, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]thiourea is sourced from PubChem (CID 19324813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).