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

C12H24N8S3 — CID 88760621

IUPAC1-methyl-3-[2-[[4-[[2-(methylcarbamothioylamino)ethylamino]methyl]thiadiazol-5-yl]methylamino]ethyl]thiourea
SMILESCNC(=S)NCCNCc1nnsc1CNCCNC(=S)NC
InChIInChI=1S/C12H24N8S3/c1-13-11(21)17-5-3-15-7-9-10(23-20-19-9)8-16-4-6-18-12(22)14-2/h15-16H,3-8H2,1-2H3,(H2,13,17,21)(H2,14,18,22)
InChIKeyVJEUWWDOBNFOHC-UHFFFAOYSA-N
MW376.58 g/mol
LogP-1.09
Rot. Bonds10

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

1-methyl-3-[2-[[4-[[2-(methylcarbamothioylamino)ethylamino]methyl]thiadiazol-5-yl]methylamino]ethyl]thiourea (PubChem CID 88760621) has the molecular formula C12H24N8S3 and a molecular weight of 376.58 g/mol. Its IUPAC name is 1-methyl-3-[2-[[4-[[2-(methylcarbamothioylamino)ethylamino]methyl]thiadiazol-5-yl]methylamino]ethyl]thiourea.

Molecular Properties

Compound Name1-methyl-3-[2-[[4-[[2-(methylcarbamothioylamino)ethylamino]methyl]thiadiazol-5-yl]methylamino]ethyl]thiourea
PubChem CID88760621
Molecular FormulaC12H24N8S3
Molecular Weight376.58 g/mol
Exact Mass376.13
IUPAC Name1-methyl-3-[2-[[4-[[2-(methylcarbamothioylamino)ethylamino]methyl]thiadiazol-5-yl]methylamino]ethyl]thiourea
SMILESCNC(=S)NCCNCc1nnsc1CNCCNC(=S)NC
InChIInChI=1S/C12H24N8S3/c1-13-11(21)17-5-3-15-7-9-10(23-20-19-9)8-16-4-6-18-12(22)14-2/h15-16H,3-8H2,1-2H3,(H2,13,17,21)(H2,14,18,22)
InChIKeyVJEUWWDOBNFOHC-UHFFFAOYSA-N
XLogP-1.09
TPSA97.96 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.58
LogP ≤ 5-1.09
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

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-[[4-[[2-(methylcarbamothioylamino)ethylamino]methyl]thiadiazol-5-yl]methylamino]ethyl]thiourea?
The IUPAC name of 1-methyl-3-[2-[[4-[[2-(methylcarbamothioylamino)ethylamino]methyl]thiadiazol-5-yl]methylamino]ethyl]thiourea (CID 88760621) is 1-methyl-3-[2-[[4-[[2-(methylcarbamothioylamino)ethylamino]methyl]thiadiazol-5-yl]methylamino]ethyl]thiourea.
What is the SMILES notation for 1-methyl-3-[2-[[4-[[2-(methylcarbamothioylamino)ethylamino]methyl]thiadiazol-5-yl]methylamino]ethyl]thiourea?
The canonical SMILES for 1-methyl-3-[2-[[4-[[2-(methylcarbamothioylamino)ethylamino]methyl]thiadiazol-5-yl]methylamino]ethyl]thiourea is CNC(=S)NCCNCc1nnsc1CNCCNC(=S)NC.
What is the InChIKey of 1-methyl-3-[2-[[4-[[2-(methylcarbamothioylamino)ethylamino]methyl]thiadiazol-5-yl]methylamino]ethyl]thiourea?
The InChIKey is VJEUWWDOBNFOHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N8S3/c1-13-11(21)17-5-3-15-7-9-10(23-20-19-9)8-16-4-6-18-12(22)14-2/h15-16H,3-8H2,1-2H3,(H2,13,17,21)(H2,14,18,22).
What are the key properties of 1-methyl-3-[2-[[4-[[2-(methylcarbamothioylamino)ethylamino]methyl]thiadiazol-5-yl]methylamino]ethyl]thiourea?
1-methyl-3-[2-[[4-[[2-(methylcarbamothioylamino)ethylamino]methyl]thiadiazol-5-yl]methylamino]ethyl]thiourea has a molecular weight of 376.58 g/mol, XLogP of -1.09, 10 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[2-[[4-[[2-(methylcarbamothioylamino)ethylamino]methyl]thiadiazol-5-yl]methylamino]ethyl]thiourea is sourced from PubChem (CID 88760621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).