1-[2-[[5-[[2-[carbamothioyl(methyl)amino]ethylamino]methyl]-2H-triazol-4-yl]methylamino]ethyl]-1-methylthiourea

C12H25N9S2 — CID 20557773

IUPAC1-[2-[[5-[[2-[carbamothioyl(methyl)amino]ethylamino]methyl]-2H-triazol-4-yl]methylamino]ethyl]-1-methylthiourea
SMILESCN(CCNCc1n[nH]nc1CNCCN(C)C(N)=S)C(N)=S
InChIInChI=1S/C12H25N9S2/c1-20(11(13)22)5-3-15-7-9-10(18-19-17-9)8-16-4-6-21(2)12(14)23/h15-16H,3-8H2,1-2H3,(H2,13,22)(H2,14,23)(H,17,18,19)
InChIKeyRUFZJACSJXBYLR-UHFFFAOYSA-N
MW359.53 g/mol
LogP-1.67
Rot. Bonds10

About 1-[2-[[5-[[2-[carbamothioyl(methyl)amino]ethylamino]methyl]-2H-triazol-4-yl]methylamino]ethyl]-1-methylthiourea

1-[2-[[5-[[2-[carbamothioyl(methyl)amino]ethylamino]methyl]-2H-triazol-4-yl]methylamino]ethyl]-1-methylthiourea (PubChem CID 20557773) has the molecular formula C12H25N9S2 and a molecular weight of 359.53 g/mol. Its IUPAC name is 1-[2-[[5-[[2-[carbamothioyl(methyl)amino]ethylamino]methyl]-2H-triazol-4-yl]methylamino]ethyl]-1-methylthiourea.

Molecular Properties

Compound Name1-[2-[[5-[[2-[carbamothioyl(methyl)amino]ethylamino]methyl]-2H-triazol-4-yl]methylamino]ethyl]-1-methylthiourea
PubChem CID20557773
Molecular FormulaC12H25N9S2
Molecular Weight359.53 g/mol
Exact Mass359.17
IUPAC Name1-[2-[[5-[[2-[carbamothioyl(methyl)amino]ethylamino]methyl]-2H-triazol-4-yl]methylamino]ethyl]-1-methylthiourea
SMILESCN(CCNCc1n[nH]nc1CNCCN(C)C(N)=S)C(N)=S
InChIInChI=1S/C12H25N9S2/c1-20(11(13)22)5-3-15-7-9-10(18-19-17-9)8-16-4-6-21(2)12(14)23/h15-16H,3-8H2,1-2H3,(H2,13,22)(H2,14,23)(H,17,18,19)
InChIKeyRUFZJACSJXBYLR-UHFFFAOYSA-N
XLogP-1.67
TPSA124.15 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.53
LogP ≤ 5-1.67
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[2-[[5-[[2-[carbamothioyl(methyl)amino]ethylamino]methyl]-2H-triazol-4-yl]methylamino]ethyl]-1-methylthiourea with MolForge

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Related Compounds

1-[2-[[4-[[2-[Carbamothioyl(methyl)amino]ethylamino]methyl]thiadiazol-5-yl]methylamino]ethyl]-1-methylthiourea
CID 54024978
1-cyano-1-[2-[[5-[[2-[cyano-(N'-methylcarbamimidoyl)amino]ethylamino]methyl]-2H-triazol-4-yl]methylamino]ethyl]-2-methylguanidine
CID 54154292
2-methyl-1-[2-[[5-[[2-[(N'-methylcarbamimidoyl)amino]ethylamino]methyl]-2H-triazol-4-yl]methylamino]ethyl]guanidine
CID 54535550
1-methyl-3-[2-[[5-[[2-(methylcarbamothioylamino)ethylamino]methyl]-2H-triazol-4-yl]methylamino]ethyl]thiourea
CID 88760003

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[5-[[2-[carbamothioyl(methyl)amino]ethylamino]methyl]-2H-triazol-4-yl]methylamino]ethyl]-1-methylthiourea?
The IUPAC name of 1-[2-[[5-[[2-[carbamothioyl(methyl)amino]ethylamino]methyl]-2H-triazol-4-yl]methylamino]ethyl]-1-methylthiourea (CID 20557773) is 1-[2-[[5-[[2-[carbamothioyl(methyl)amino]ethylamino]methyl]-2H-triazol-4-yl]methylamino]ethyl]-1-methylthiourea.
What is the SMILES notation for 1-[2-[[5-[[2-[carbamothioyl(methyl)amino]ethylamino]methyl]-2H-triazol-4-yl]methylamino]ethyl]-1-methylthiourea?
The canonical SMILES for 1-[2-[[5-[[2-[carbamothioyl(methyl)amino]ethylamino]methyl]-2H-triazol-4-yl]methylamino]ethyl]-1-methylthiourea is CN(CCNCc1n[nH]nc1CNCCN(C)C(N)=S)C(N)=S.
What is the InChIKey of 1-[2-[[5-[[2-[carbamothioyl(methyl)amino]ethylamino]methyl]-2H-triazol-4-yl]methylamino]ethyl]-1-methylthiourea?
The InChIKey is RUFZJACSJXBYLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N9S2/c1-20(11(13)22)5-3-15-7-9-10(18-19-17-9)8-16-4-6-21(2)12(14)23/h15-16H,3-8H2,1-2H3,(H2,13,22)(H2,14,23)(H,17,18,19).
What are the key properties of 1-[2-[[5-[[2-[carbamothioyl(methyl)amino]ethylamino]methyl]-2H-triazol-4-yl]methylamino]ethyl]-1-methylthiourea?
1-[2-[[5-[[2-[carbamothioyl(methyl)amino]ethylamino]methyl]-2H-triazol-4-yl]methylamino]ethyl]-1-methylthiourea has a molecular weight of 359.53 g/mol, XLogP of -1.67, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[5-[[2-[carbamothioyl(methyl)amino]ethylamino]methyl]-2H-triazol-4-yl]methylamino]ethyl]-1-methylthiourea is sourced from PubChem (CID 20557773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).