1-methyl-3-[2-[(5-methyl-1H-pyrazol-3-yl)methylamino]ethyl]thiourea

C9H17N5S — CID 57323811

IUPAC1-methyl-3-[2-[(5-methyl-1H-pyrazol-3-yl)methylamino]ethyl]thiourea
SMILESCNC(=S)NCCNCc1cc(C)[nH]n1
InChIInChI=1S/C9H17N5S/c1-7-5-8(14-13-7)6-11-3-4-12-9(15)10-2/h5,11H,3-4,6H2,1-2H3,(H,13,14)(H2,10,12,15)
InChIKeyCHEWVYNRKKFIPM-UHFFFAOYSA-N
MW227.34 g/mol
LogP-0.10
Rot. Bonds5

About 1-methyl-3-[2-[(5-methyl-1H-pyrazol-3-yl)methylamino]ethyl]thiourea

1-methyl-3-[2-[(5-methyl-1H-pyrazol-3-yl)methylamino]ethyl]thiourea (PubChem CID 57323811) has the molecular formula C9H17N5S and a molecular weight of 227.34 g/mol. Its IUPAC name is 1-methyl-3-[2-[(5-methyl-1H-pyrazol-3-yl)methylamino]ethyl]thiourea.

Molecular Properties

Compound Name1-methyl-3-[2-[(5-methyl-1H-pyrazol-3-yl)methylamino]ethyl]thiourea
PubChem CID57323811
Molecular FormulaC9H17N5S
Molecular Weight227.34 g/mol
Exact Mass227.12
IUPAC Name1-methyl-3-[2-[(5-methyl-1H-pyrazol-3-yl)methylamino]ethyl]thiourea
SMILESCNC(=S)NCCNCc1cc(C)[nH]n1
InChIInChI=1S/C9H17N5S/c1-7-5-8(14-13-7)6-11-3-4-12-9(15)10-2/h5,11H,3-4,6H2,1-2H3,(H,13,14)(H2,10,12,15)
InChIKeyCHEWVYNRKKFIPM-UHFFFAOYSA-N
XLogP-0.10
TPSA64.77 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.34
LogP ≤ 5-0.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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

N-methyl-1-(5-methyl-1H-pyrazol-3-yl)methanamine
CID 3157457
N-Methyl-1-(5-methyl-1H-pyrazol-3-yl)methanamine dihydrochloride
CID 45075093
N'-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]ethane-1,2-diamine
CID 70458218
3-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]-2,6-dihydro-1H-pyrimidine
CID 156176557
4-amino-5-(3-methyl-1H-pyrazol-5-yl)-4H-1,2,4-triazole-3-thiol
CID 16637160
N-[(Z)-(5-methyl-1H-pyrazol-3-yl)methylideneamino]azepane-1-carbothioamide
CID 136723166
1-ethyl-3-[(E)-(5-methyl-1H-pyrazol-3-yl)methylideneamino]thiourea
CID 137275714
2,2,2-trifluoro-N-[(5-methyl-1H-pyrazol-3-yl)methyl]ethanamine
CID 61318545
2,2-difluoro-N-[(5-methyl-1H-pyrazol-3-yl)methyl]ethanamine
CID 115407038
Propyl-(5-trifluoromethyl-1h-pyrazol-3-ylmethyl)-amine
CID 119030397
N,N'-dimethyl-N'-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]ethane-1,2-diamine;hydrochloride
CID 120843678
N,N'-dimethyl-N'-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]ethane-1,2-diamine
CID 120843679

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[2-[(5-methyl-1H-pyrazol-3-yl)methylamino]ethyl]thiourea?
The IUPAC name of 1-methyl-3-[2-[(5-methyl-1H-pyrazol-3-yl)methylamino]ethyl]thiourea (CID 57323811) is 1-methyl-3-[2-[(5-methyl-1H-pyrazol-3-yl)methylamino]ethyl]thiourea.
What is the SMILES notation for 1-methyl-3-[2-[(5-methyl-1H-pyrazol-3-yl)methylamino]ethyl]thiourea?
The canonical SMILES for 1-methyl-3-[2-[(5-methyl-1H-pyrazol-3-yl)methylamino]ethyl]thiourea is CNC(=S)NCCNCc1cc(C)[nH]n1.
What is the InChIKey of 1-methyl-3-[2-[(5-methyl-1H-pyrazol-3-yl)methylamino]ethyl]thiourea?
The InChIKey is CHEWVYNRKKFIPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N5S/c1-7-5-8(14-13-7)6-11-3-4-12-9(15)10-2/h5,11H,3-4,6H2,1-2H3,(H,13,14)(H2,10,12,15).
What are the key properties of 1-methyl-3-[2-[(5-methyl-1H-pyrazol-3-yl)methylamino]ethyl]thiourea?
1-methyl-3-[2-[(5-methyl-1H-pyrazol-3-yl)methylamino]ethyl]thiourea has a molecular weight of 227.34 g/mol, XLogP of -0.10, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[2-[(5-methyl-1H-pyrazol-3-yl)methylamino]ethyl]thiourea is sourced from PubChem (CID 57323811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).