1-methyl-3-[2-[[5-[[2-(methylcarbamothioylamino)ethylamino]methyl]-2H-triazol-4-yl]methylamino]ethyl]thiourea

C12H25N9S2 — CID 88760003

IUPAC1-methyl-3-[2-[[5-[[2-(methylcarbamothioylamino)ethylamino]methyl]-2H-triazol-4-yl]methylamino]ethyl]thiourea
SMILESCNC(=S)NCCNCc1n[nH]nc1CNCCNC(=S)NC
InChIInChI=1S/C12H25N9S2/c1-13-11(22)17-5-3-15-7-9-10(20-21-19-9)8-16-4-6-18-12(23)14-2/h15-16H,3-8H2,1-2H3,(H2,13,17,22)(H2,14,18,23)(H,19,20,21)
InChIKeyFOCINQWQCNMIGK-UHFFFAOYSA-N
MW359.53 g/mol
LogP-1.83
Rot. Bonds10

About 1-methyl-3-[2-[[5-[[2-(methylcarbamothioylamino)ethylamino]methyl]-2H-triazol-4-yl]methylamino]ethyl]thiourea

1-methyl-3-[2-[[5-[[2-(methylcarbamothioylamino)ethylamino]methyl]-2H-triazol-4-yl]methylamino]ethyl]thiourea (PubChem CID 88760003) has the molecular formula C12H25N9S2 and a molecular weight of 359.53 g/mol. Its IUPAC name is 1-methyl-3-[2-[[5-[[2-(methylcarbamothioylamino)ethylamino]methyl]-2H-triazol-4-yl]methylamino]ethyl]thiourea.

Molecular Properties

Compound Name1-methyl-3-[2-[[5-[[2-(methylcarbamothioylamino)ethylamino]methyl]-2H-triazol-4-yl]methylamino]ethyl]thiourea
PubChem CID88760003
Molecular FormulaC12H25N9S2
Molecular Weight359.53 g/mol
Exact Mass359.17
IUPAC Name1-methyl-3-[2-[[5-[[2-(methylcarbamothioylamino)ethylamino]methyl]-2H-triazol-4-yl]methylamino]ethyl]thiourea
SMILESCNC(=S)NCCNCc1n[nH]nc1CNCCNC(=S)NC
InChIInChI=1S/C12H25N9S2/c1-13-11(22)17-5-3-15-7-9-10(20-21-19-9)8-16-4-6-18-12(23)14-2/h15-16H,3-8H2,1-2H3,(H2,13,17,22)(H2,14,18,23)(H,19,20,21)
InChIKeyFOCINQWQCNMIGK-UHFFFAOYSA-N
XLogP-1.83
TPSA113.75 Ų
H-Bond Donors7
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.53
LogP ≤ 5-1.83
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[2-[[5-[[2-(methylcarbamothioylamino)ethylamino]methyl]-2H-triazol-4-yl]methylamino]ethyl]thiourea?
The IUPAC name of 1-methyl-3-[2-[[5-[[2-(methylcarbamothioylamino)ethylamino]methyl]-2H-triazol-4-yl]methylamino]ethyl]thiourea (CID 88760003) is 1-methyl-3-[2-[[5-[[2-(methylcarbamothioylamino)ethylamino]methyl]-2H-triazol-4-yl]methylamino]ethyl]thiourea.
What is the SMILES notation for 1-methyl-3-[2-[[5-[[2-(methylcarbamothioylamino)ethylamino]methyl]-2H-triazol-4-yl]methylamino]ethyl]thiourea?
The canonical SMILES for 1-methyl-3-[2-[[5-[[2-(methylcarbamothioylamino)ethylamino]methyl]-2H-triazol-4-yl]methylamino]ethyl]thiourea is CNC(=S)NCCNCc1n[nH]nc1CNCCNC(=S)NC.
What is the InChIKey of 1-methyl-3-[2-[[5-[[2-(methylcarbamothioylamino)ethylamino]methyl]-2H-triazol-4-yl]methylamino]ethyl]thiourea?
The InChIKey is FOCINQWQCNMIGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N9S2/c1-13-11(22)17-5-3-15-7-9-10(20-21-19-9)8-16-4-6-18-12(23)14-2/h15-16H,3-8H2,1-2H3,(H2,13,17,22)(H2,14,18,23)(H,19,20,21).
What are the key properties of 1-methyl-3-[2-[[5-[[2-(methylcarbamothioylamino)ethylamino]methyl]-2H-triazol-4-yl]methylamino]ethyl]thiourea?
1-methyl-3-[2-[[5-[[2-(methylcarbamothioylamino)ethylamino]methyl]-2H-triazol-4-yl]methylamino]ethyl]thiourea has a molecular weight of 359.53 g/mol, XLogP of -1.83, 10 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[2-[[5-[[2-(methylcarbamothioylamino)ethylamino]methyl]-2H-triazol-4-yl]methylamino]ethyl]thiourea is sourced from PubChem (CID 88760003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).