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

C7H12N4S — CID 19326723

IUPAC1-methyl-3-[(1-methylpyrazol-4-yl)methyl]thiourea
SMILESCNC(=S)NCc1cnn(C)c1
InChIInChI=1S/C7H12N4S/c1-8-7(12)9-3-6-4-10-11(2)5-6/h4-5H,3H2,1-2H3,(H2,8,9,12)
InChIKeyDVAUNISTKYCSRX-UHFFFAOYSA-N
MW184.27 g/mol
LogP0.01
Rot. Bonds2

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

1-methyl-3-[(1-methylpyrazol-4-yl)methyl]thiourea (PubChem CID 19326723) has the molecular formula C7H12N4S and a molecular weight of 184.27 g/mol. Its IUPAC name is 1-methyl-3-[(1-methylpyrazol-4-yl)methyl]thiourea.

Molecular Properties

Compound Name1-methyl-3-[(1-methylpyrazol-4-yl)methyl]thiourea
PubChem CID19326723
Molecular FormulaC7H12N4S
Molecular Weight184.27 g/mol
Exact Mass184.08
IUPAC Name1-methyl-3-[(1-methylpyrazol-4-yl)methyl]thiourea
SMILESCNC(=S)NCc1cnn(C)c1
InChIInChI=1S/C7H12N4S/c1-8-7(12)9-3-6-4-10-11(2)5-6/h4-5H,3H2,1-2H3,(H2,8,9,12)
InChIKeyDVAUNISTKYCSRX-UHFFFAOYSA-N
XLogP0.01
TPSA41.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.27
LogP ≤ 50.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(4-fluorophenyl)-3-[(1-methylpyrazol-4-yl)methyl]thiourea
CID 17279709
1-methyl-N-[(1-methylpyrazol-4-yl)methyl]pyrazole-4-carboxamide
CID 19474553
1-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]-3-[(1-methylpyrazol-4-yl)methyl]thiourea
CID 19326745
2,2-dimethyl-3-[(1-methylpyrazol-4-yl)methylamino]-3-oxopropanoic acid
CID 82820912
2-(4-carbamothioylphenyl)-N-[(1-methylpyrazol-4-yl)methyl]acetamide
CID 63611673
N-[(1-methylpyrazol-4-yl)methyl]azepane-1-carboxamide
CID 115590808
1-methyl-3-(pyridin-4-ylmethyl)thiourea
CID 2725230
N-[(1-methylpyrazol-4-yl)methyl]pyridine-4-carboxamide
CID 35523459
2-(ethylamino)-2-methyl-N-[(1-methylpyrazol-4-yl)methyl]propanamide
CID 62836683
2-amino-N-[(1-methylpyrazol-4-yl)methyl]butanamide
CID 61349106
2,3-dimethyl-4-[(1-methylpyrazol-4-yl)methylamino]-4-oxobutanoic acid
CID 103498022
2-[2-[(1-methylpyrazol-4-yl)methylamino]-2-oxoethyl]sulfanylacetic acid
CID 104569715

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[(1-methylpyrazol-4-yl)methyl]thiourea?
The IUPAC name of 1-methyl-3-[(1-methylpyrazol-4-yl)methyl]thiourea (CID 19326723) is 1-methyl-3-[(1-methylpyrazol-4-yl)methyl]thiourea.
What is the SMILES notation for 1-methyl-3-[(1-methylpyrazol-4-yl)methyl]thiourea?
The canonical SMILES for 1-methyl-3-[(1-methylpyrazol-4-yl)methyl]thiourea is CNC(=S)NCc1cnn(C)c1.
What is the InChIKey of 1-methyl-3-[(1-methylpyrazol-4-yl)methyl]thiourea?
The InChIKey is DVAUNISTKYCSRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N4S/c1-8-7(12)9-3-6-4-10-11(2)5-6/h4-5H,3H2,1-2H3,(H2,8,9,12).
What are the key properties of 1-methyl-3-[(1-methylpyrazol-4-yl)methyl]thiourea?
1-methyl-3-[(1-methylpyrazol-4-yl)methyl]thiourea has a molecular weight of 184.27 g/mol, XLogP of 0.01, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[(1-methylpyrazol-4-yl)methyl]thiourea is sourced from PubChem (CID 19326723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).