1-amino-3-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]thiourea

C6H12N6S — CID 63330192

IUPAC1-amino-3-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]thiourea
SMILESCn1cnnc1CCNC(=S)NN
InChIInChI=1S/C6H12N6S/c1-12-4-9-11-5(12)2-3-8-6(13)10-7/h4H,2-3,7H2,1H3,(H2,8,10,13)
InChIKeyWDQKRVYDNHRSLU-UHFFFAOYSA-N
MW200.27 g/mol
LogP-1.30
Rot. Bonds3

About 1-amino-3-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]thiourea

1-amino-3-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]thiourea (PubChem CID 63330192) has the molecular formula C6H12N6S and a molecular weight of 200.27 g/mol. Its IUPAC name is 1-amino-3-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]thiourea.

Molecular Properties

Compound Name1-amino-3-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]thiourea
PubChem CID63330192
Molecular FormulaC6H12N6S
Molecular Weight200.27 g/mol
Exact Mass200.08
IUPAC Name1-amino-3-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]thiourea
SMILESCn1cnnc1CCNC(=S)NN
InChIInChI=1S/C6H12N6S/c1-12-4-9-11-5(12)2-3-8-6(13)10-7/h4H,2-3,7H2,1H3,(H2,8,10,13)
InChIKeyWDQKRVYDNHRSLU-UHFFFAOYSA-N
XLogP-1.30
TPSA80.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.27
LogP ≤ 5-1.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-3-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]thiourea
CID 116508555
ethyl 2-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-2-oxoacetate
CID 63330652
1-methyl-3-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea
CID 116655956
2-chloro-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]acetamide
CID 63330181
1-carbamothioyl-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]cyclobutane-1-carboxamide
CID 80591373
2-bromo-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]propanamide
CID 107905239
2-amino-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]butanediamide
CID 63330292
2-(aminomethyl)-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2-propylpentanamide
CID 63330537
1-methyl-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]thiourea
CID 115583353
6-hydrazinyl-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]pyridine-3-carboxamide
CID 63330662
2-(4-aminopyrazol-1-yl)-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]acetamide
CID 63328749
(2S)-2-[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]propanoic acid
CID 55202295

Frequently Asked Questions

What is the IUPAC name of 1-amino-3-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]thiourea?
The IUPAC name of 1-amino-3-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]thiourea (CID 63330192) is 1-amino-3-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]thiourea.
What is the SMILES notation for 1-amino-3-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]thiourea?
The canonical SMILES for 1-amino-3-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]thiourea is Cn1cnnc1CCNC(=S)NN.
What is the InChIKey of 1-amino-3-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]thiourea?
The InChIKey is WDQKRVYDNHRSLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N6S/c1-12-4-9-11-5(12)2-3-8-6(13)10-7/h4H,2-3,7H2,1H3,(H2,8,10,13).
What are the key properties of 1-amino-3-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]thiourea?
1-amino-3-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]thiourea has a molecular weight of 200.27 g/mol, XLogP of -1.30, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]thiourea is sourced from PubChem (CID 63330192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).