1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-3-[(1-methylpyrazol-3-yl)methyl]thiourea

C13H20N6S — CID 19571854

IUPAC1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-3-[(1-methylpyrazol-3-yl)methyl]thiourea
SMILESCCn1cc(CNC(=S)NCc2ccn(C)n2)c(C)n1
InChIInChI=1S/C13H20N6S/c1-4-19-9-11(10(2)16-19)7-14-13(20)15-8-12-5-6-18(3)17-12/h5-6,9H,4,7-8H2,1-3H3,(H2,14,15,20)
InChIKeyBZPYDAKIFZXXDM-UHFFFAOYSA-N
MW292.41 g/mol
LogP1.11
Rot. Bonds5

About 1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-3-[(1-methylpyrazol-3-yl)methyl]thiourea

1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-3-[(1-methylpyrazol-3-yl)methyl]thiourea (PubChem CID 19571854) has the molecular formula C13H20N6S and a molecular weight of 292.41 g/mol. Its IUPAC name is 1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-3-[(1-methylpyrazol-3-yl)methyl]thiourea.

Molecular Properties

Compound Name1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-3-[(1-methylpyrazol-3-yl)methyl]thiourea
PubChem CID19571854
Molecular FormulaC13H20N6S
Molecular Weight292.41 g/mol
Exact Mass292.15
IUPAC Name1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-3-[(1-methylpyrazol-3-yl)methyl]thiourea
SMILESCCn1cc(CNC(=S)NCc2ccn(C)n2)c(C)n1
InChIInChI=1S/C13H20N6S/c1-4-19-9-11(10(2)16-19)7-14-13(20)15-8-12-5-6-18(3)17-12/h5-6,9H,4,7-8H2,1-3H3,(H2,14,15,20)
InChIKeyBZPYDAKIFZXXDM-UHFFFAOYSA-N
XLogP1.11
TPSA59.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.41
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-ethyl-3-[(1-methylpyrazol-3-yl)methyl]thiourea
CID 19571839
1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-3-propylthiourea
CID 19324952
1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-3-(4-methylphenyl)thiourea
CID 19324930
N-[[3-methyl-1-[(1-methylpyrazol-3-yl)methyl]pyrazol-4-yl]methyl]ethanamine
CID 82871442
1-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-3-[(1-ethyl-3-methylpyrazol-4-yl)methyl]thiourea
CID 19573058
1-(2,4-dimethoxyphenyl)-3-[(1-ethyl-3-methylpyrazol-4-yl)methyl]thiourea
CID 19324954
1-[2-(difluoromethoxy)phenyl]-3-[(1-ethyl-3-methylpyrazol-4-yl)methyl]thiourea
CID 19324966
4-chloro-1-ethyl-N-[(1-methylpyrazol-3-yl)methyl]pyrazole-3-carboxamide
CID 19329156
N-[[3-methyl-1-[(1-methylpyrazol-3-yl)methyl]pyrazol-4-yl]methyl]propan-2-amine
CID 82871571
1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-3-[1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
CID 19343728
1-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[(1-ethyl-3-methylpyrazol-4-yl)methyl]thiourea
CID 19324975
1-[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]-3-[(1-ethyl-3-methylpyrazol-4-yl)methyl]thiourea
CID 19344289

Frequently Asked Questions

What is the IUPAC name of 1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-3-[(1-methylpyrazol-3-yl)methyl]thiourea?
The IUPAC name of 1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-3-[(1-methylpyrazol-3-yl)methyl]thiourea (CID 19571854) is 1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-3-[(1-methylpyrazol-3-yl)methyl]thiourea.
What is the SMILES notation for 1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-3-[(1-methylpyrazol-3-yl)methyl]thiourea?
The canonical SMILES for 1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-3-[(1-methylpyrazol-3-yl)methyl]thiourea is CCn1cc(CNC(=S)NCc2ccn(C)n2)c(C)n1.
What is the InChIKey of 1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-3-[(1-methylpyrazol-3-yl)methyl]thiourea?
The InChIKey is BZPYDAKIFZXXDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N6S/c1-4-19-9-11(10(2)16-19)7-14-13(20)15-8-12-5-6-18(3)17-12/h5-6,9H,4,7-8H2,1-3H3,(H2,14,15,20).
What are the key properties of 1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-3-[(1-methylpyrazol-3-yl)methyl]thiourea?
1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-3-[(1-methylpyrazol-3-yl)methyl]thiourea has a molecular weight of 292.41 g/mol, XLogP of 1.11, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-3-[(1-methylpyrazol-3-yl)methyl]thiourea is sourced from PubChem (CID 19571854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).