3-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methyl]-5-propan-2-yloxy-1,3,4-thiadiazole-2-thione

C12H18N4OS3 — CID 47453476

IUPAC3-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methyl]-5-propan-2-yloxy-1,3,4-thiadiazole-2-thione
SMILESCc1nc(CN(C)Cn2nc(OC(C)C)sc2=S)cs1
InChIInChI=1S/C12H18N4OS3/c1-8(2)17-11-14-16(12(18)20-11)7-15(4)5-10-6-19-9(3)13-10/h6,8H,5,7H2,1-4H3
InChIKeyNZAIEXHQPLFXBD-UHFFFAOYSA-N
MW330.50 g/mol
LogP3.32
Rot. Bonds6

About 3-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methyl]-5-propan-2-yloxy-1,3,4-thiadiazole-2-thione

3-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methyl]-5-propan-2-yloxy-1,3,4-thiadiazole-2-thione (PubChem CID 47453476) has the molecular formula C12H18N4OS3 and a molecular weight of 330.50 g/mol. Its IUPAC name is 3-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methyl]-5-propan-2-yloxy-1,3,4-thiadiazole-2-thione.

Molecular Properties

Compound Name3-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methyl]-5-propan-2-yloxy-1,3,4-thiadiazole-2-thione
PubChem CID47453476
Molecular FormulaC12H18N4OS3
Molecular Weight330.50 g/mol
Exact Mass330.06
IUPAC Name3-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methyl]-5-propan-2-yloxy-1,3,4-thiadiazole-2-thione
SMILESCc1nc(CN(C)Cn2nc(OC(C)C)sc2=S)cs1
InChIInChI=1S/C12H18N4OS3/c1-8(2)17-11-14-16(12(18)20-11)7-15(4)5-10-6-19-9(3)13-10/h6,8H,5,7H2,1-4H3
InChIKeyNZAIEXHQPLFXBD-UHFFFAOYSA-N
XLogP3.32
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.50
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-ethyl-2-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methyl]-5-phenyl-1,2,4-triazole-3-thione
CID 86853992
1-(difluoromethyl)-3-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methyl]benzimidazole-2-thione
CID 86853982
5-N-methyl-5-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-propan-2-yloxy-1,2-thiazole-3,5-diamine
CID 103361356
N,2-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]butane-1,4-diamine
CID 80544051
N-[(2-ethyl-1,3-thiazol-4-yl)methyl]-N-methyl-1-(2-methyl-1,3-thiazol-4-yl)methanamine
CID 86812794
potassium trifluoro-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methyl]boranuide
CID 63704903
1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]hydrazine
CID 89029484
3-[[(6-methoxynaphthalen-2-yl)methyl-methylamino]methyl]-5-methyl-1,3,4-thiadiazole-2-thione
CID 9318489
1-chloro-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]propan-2-amine
CID 104555115
1-(1-methoxypropan-2-yloxy)-3-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]propan-2-ol
CID 106991963
4-methoxy-1-N-methyl-1-N-[(2-methyl-1,3-thiazol-4-yl)methyl]butane-1,2-diamine
CID 62476800
N'-hydroxy-2-methyl-3-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]propanimidamide
CID 76930167

Frequently Asked Questions

What is the IUPAC name of 3-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methyl]-5-propan-2-yloxy-1,3,4-thiadiazole-2-thione?
The IUPAC name of 3-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methyl]-5-propan-2-yloxy-1,3,4-thiadiazole-2-thione (CID 47453476) is 3-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methyl]-5-propan-2-yloxy-1,3,4-thiadiazole-2-thione.
What is the SMILES notation for 3-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methyl]-5-propan-2-yloxy-1,3,4-thiadiazole-2-thione?
The canonical SMILES for 3-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methyl]-5-propan-2-yloxy-1,3,4-thiadiazole-2-thione is Cc1nc(CN(C)Cn2nc(OC(C)C)sc2=S)cs1.
What is the InChIKey of 3-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methyl]-5-propan-2-yloxy-1,3,4-thiadiazole-2-thione?
The InChIKey is NZAIEXHQPLFXBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4OS3/c1-8(2)17-11-14-16(12(18)20-11)7-15(4)5-10-6-19-9(3)13-10/h6,8H,5,7H2,1-4H3.
What are the key properties of 3-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methyl]-5-propan-2-yloxy-1,3,4-thiadiazole-2-thione?
3-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methyl]-5-propan-2-yloxy-1,3,4-thiadiazole-2-thione has a molecular weight of 330.50 g/mol, XLogP of 3.32, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methyl]-5-propan-2-yloxy-1,3,4-thiadiazole-2-thione is sourced from PubChem (CID 47453476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).