1-[(1-methyl-1,2,4-triazol-3-yl)methyl]-3-propan-2-ylthiourea

C8H15N5S — CID 103882237

IUPAC1-[(1-methyl-1,2,4-triazol-3-yl)methyl]-3-propan-2-ylthiourea
SMILESCC(C)NC(=S)NCc1ncn(C)n1
InChIInChI=1S/C8H15N5S/c1-6(2)11-8(14)9-4-7-10-5-13(3)12-7/h5-6H,4H2,1-3H3,(H2,9,11,14)
InChIKeyRIXXJZHJCWVKOH-UHFFFAOYSA-N
MW213.31 g/mol
LogP0.19
Rot. Bonds3

About 1-[(1-methyl-1,2,4-triazol-3-yl)methyl]-3-propan-2-ylthiourea

1-[(1-methyl-1,2,4-triazol-3-yl)methyl]-3-propan-2-ylthiourea (PubChem CID 103882237) has the molecular formula C8H15N5S and a molecular weight of 213.31 g/mol. Its IUPAC name is 1-[(1-methyl-1,2,4-triazol-3-yl)methyl]-3-propan-2-ylthiourea.

Molecular Properties

Compound Name1-[(1-methyl-1,2,4-triazol-3-yl)methyl]-3-propan-2-ylthiourea
PubChem CID103882237
Molecular FormulaC8H15N5S
Molecular Weight213.31 g/mol
Exact Mass213.10
IUPAC Name1-[(1-methyl-1,2,4-triazol-3-yl)methyl]-3-propan-2-ylthiourea
SMILESCC(C)NC(=S)NCc1ncn(C)n1
InChIInChI=1S/C8H15N5S/c1-6(2)11-8(14)9-4-7-10-5-13(3)12-7/h5-6H,4H2,1-3H3,(H2,9,11,14)
InChIKeyRIXXJZHJCWVKOH-UHFFFAOYSA-N
XLogP0.19
TPSA54.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.31
LogP ≤ 50.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(1-methoxypropan-2-yl)-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]thiourea
CID 103882234
2-amino-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]acetamide
CID 82412851
2-amino-3-methyl-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]pentanamide
CID 103951204
2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]-N-propan-2-ylacetamide
CID 80683038
3,3-dimethyl-2-[(1-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]butanoic acid
CID 113364543
(E)-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]but-2-enamide
CID 103886026
1-[(1-methylpyrrol-2-yl)methyl]-3-propan-2-ylthiourea
CID 103709997
1-tert-butyl-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]urea
CID 103882156
N-[(1-methyl-1,2,4-triazol-3-yl)methyl]cyclopropanecarboxamide
CID 103883571
1-ethyl-1-methyl-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]urea
CID 103885543
(2R)-4-hydroxy-2-[(1-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]butanoic acid
CID 114126255
2-methyl-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]propan-2-amine
CID 59539259

Frequently Asked Questions

What is the IUPAC name of 1-[(1-methyl-1,2,4-triazol-3-yl)methyl]-3-propan-2-ylthiourea?
The IUPAC name of 1-[(1-methyl-1,2,4-triazol-3-yl)methyl]-3-propan-2-ylthiourea (CID 103882237) is 1-[(1-methyl-1,2,4-triazol-3-yl)methyl]-3-propan-2-ylthiourea.
What is the SMILES notation for 1-[(1-methyl-1,2,4-triazol-3-yl)methyl]-3-propan-2-ylthiourea?
The canonical SMILES for 1-[(1-methyl-1,2,4-triazol-3-yl)methyl]-3-propan-2-ylthiourea is CC(C)NC(=S)NCc1ncn(C)n1.
What is the InChIKey of 1-[(1-methyl-1,2,4-triazol-3-yl)methyl]-3-propan-2-ylthiourea?
The InChIKey is RIXXJZHJCWVKOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N5S/c1-6(2)11-8(14)9-4-7-10-5-13(3)12-7/h5-6H,4H2,1-3H3,(H2,9,11,14).
What are the key properties of 1-[(1-methyl-1,2,4-triazol-3-yl)methyl]-3-propan-2-ylthiourea?
1-[(1-methyl-1,2,4-triazol-3-yl)methyl]-3-propan-2-ylthiourea has a molecular weight of 213.31 g/mol, XLogP of 0.19, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-methyl-1,2,4-triazol-3-yl)methyl]-3-propan-2-ylthiourea is sourced from PubChem (CID 103882237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).