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

C12H24N8S3 — CID 54024978

IUPAC1-[2-[[4-[[2-[carbamothioyl(methyl)amino]ethylamino]methyl]thiadiazol-5-yl]methylamino]ethyl]-1-methylthiourea
SMILESCN(CCNCc1nnsc1CNCCN(C)C(N)=S)C(N)=S
InChIInChI=1S/C12H24N8S3/c1-19(11(13)21)5-3-15-7-9-10(23-18-17-9)8-16-4-6-20(2)12(14)22/h15-16H,3-8H2,1-2H3,(H2,13,21)(H2,14,22)
InChIKeyLBOBYOJHMRRGLI-UHFFFAOYSA-N
MW376.58 g/mol
LogP-0.93
Rot. Bonds10

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

1-[2-[[4-[[2-[carbamothioyl(methyl)amino]ethylamino]methyl]thiadiazol-5-yl]methylamino]ethyl]-1-methylthiourea (PubChem CID 54024978) has the molecular formula C12H24N8S3 and a molecular weight of 376.58 g/mol. Its IUPAC name is 1-[2-[[4-[[2-[carbamothioyl(methyl)amino]ethylamino]methyl]thiadiazol-5-yl]methylamino]ethyl]-1-methylthiourea.

Molecular Properties

Compound Name1-[2-[[4-[[2-[carbamothioyl(methyl)amino]ethylamino]methyl]thiadiazol-5-yl]methylamino]ethyl]-1-methylthiourea
PubChem CID54024978
Molecular FormulaC12H24N8S3
Molecular Weight376.58 g/mol
Exact Mass376.13
IUPAC Name1-[2-[[4-[[2-[carbamothioyl(methyl)amino]ethylamino]methyl]thiadiazol-5-yl]methylamino]ethyl]-1-methylthiourea
SMILESCN(CCNCc1nnsc1CNCCN(C)C(N)=S)C(N)=S
InChIInChI=1S/C12H24N8S3/c1-19(11(13)21)5-3-15-7-9-10(23-18-17-9)8-16-4-6-20(2)12(14)22/h15-16H,3-8H2,1-2H3,(H2,13,21)(H2,14,22)
InChIKeyLBOBYOJHMRRGLI-UHFFFAOYSA-N
XLogP-0.93
TPSA108.36 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.58
LogP ≤ 5-0.93
H-Bond Donors ≤ 54
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-[2-[[4-[[2-[carbamothioyl(methyl)amino]ethylamino]methyl]thiadiazol-5-yl]methylamino]ethyl]-1-methylthiourea?
The IUPAC name of 1-[2-[[4-[[2-[carbamothioyl(methyl)amino]ethylamino]methyl]thiadiazol-5-yl]methylamino]ethyl]-1-methylthiourea (CID 54024978) is 1-[2-[[4-[[2-[carbamothioyl(methyl)amino]ethylamino]methyl]thiadiazol-5-yl]methylamino]ethyl]-1-methylthiourea.
What is the SMILES notation for 1-[2-[[4-[[2-[carbamothioyl(methyl)amino]ethylamino]methyl]thiadiazol-5-yl]methylamino]ethyl]-1-methylthiourea?
The canonical SMILES for 1-[2-[[4-[[2-[carbamothioyl(methyl)amino]ethylamino]methyl]thiadiazol-5-yl]methylamino]ethyl]-1-methylthiourea is CN(CCNCc1nnsc1CNCCN(C)C(N)=S)C(N)=S.
What is the InChIKey of 1-[2-[[4-[[2-[carbamothioyl(methyl)amino]ethylamino]methyl]thiadiazol-5-yl]methylamino]ethyl]-1-methylthiourea?
The InChIKey is LBOBYOJHMRRGLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N8S3/c1-19(11(13)21)5-3-15-7-9-10(23-18-17-9)8-16-4-6-20(2)12(14)22/h15-16H,3-8H2,1-2H3,(H2,13,21)(H2,14,22).
What are the key properties of 1-[2-[[4-[[2-[carbamothioyl(methyl)amino]ethylamino]methyl]thiadiazol-5-yl]methylamino]ethyl]-1-methylthiourea?
1-[2-[[4-[[2-[carbamothioyl(methyl)amino]ethylamino]methyl]thiadiazol-5-yl]methylamino]ethyl]-1-methylthiourea has a molecular weight of 376.58 g/mol, XLogP of -0.93, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[4-[[2-[carbamothioyl(methyl)amino]ethylamino]methyl]thiadiazol-5-yl]methylamino]ethyl]-1-methylthiourea is sourced from PubChem (CID 54024978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).