5-(tert-butylamino)-3-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-1,3,4-thiadiazole-2-thione

C13H19ClN4S3 — CID 18125949

IUPAC5-(tert-butylamino)-3-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-1,3,4-thiadiazole-2-thione
SMILESCN(Cc1ccc(Cl)s1)Cn1nc(NC(C)(C)C)sc1=S
InChIInChI=1S/C13H19ClN4S3/c1-13(2,3)15-11-16-18(12(19)21-11)8-17(4)7-9-5-6-10(14)20-9/h5-6H,7-8H2,1-4H3,(H,15,16)
InChIKeyDXPVWNOWYLQHBI-UHFFFAOYSA-N
MW362.98 g/mol
LogP4.69
Rot. Bonds5

About 5-(tert-butylamino)-3-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-1,3,4-thiadiazole-2-thione

5-(tert-butylamino)-3-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-1,3,4-thiadiazole-2-thione (PubChem CID 18125949) has the molecular formula C13H19ClN4S3 and a molecular weight of 362.98 g/mol. Its IUPAC name is 5-(tert-butylamino)-3-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-1,3,4-thiadiazole-2-thione.

Molecular Properties

Compound Name5-(tert-butylamino)-3-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-1,3,4-thiadiazole-2-thione
PubChem CID18125949
Molecular FormulaC13H19ClN4S3
Molecular Weight362.98 g/mol
Exact Mass362.05
IUPAC Name5-(tert-butylamino)-3-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-1,3,4-thiadiazole-2-thione
SMILESCN(Cc1ccc(Cl)s1)Cn1nc(NC(C)(C)C)sc1=S
InChIInChI=1S/C13H19ClN4S3/c1-13(2,3)15-11-16-18(12(19)21-11)8-17(4)7-9-5-6-10(14)20-9/h5-6H,7-8H2,1-4H3,(H,15,16)
InChIKeyDXPVWNOWYLQHBI-UHFFFAOYSA-N
XLogP4.69
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.98
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(tert-butylamino)-3-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-1,3,4-thiadiazole-2-thione?
The IUPAC name of 5-(tert-butylamino)-3-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-1,3,4-thiadiazole-2-thione (CID 18125949) is 5-(tert-butylamino)-3-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-1,3,4-thiadiazole-2-thione.
What is the SMILES notation for 5-(tert-butylamino)-3-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-1,3,4-thiadiazole-2-thione?
The canonical SMILES for 5-(tert-butylamino)-3-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-1,3,4-thiadiazole-2-thione is CN(Cc1ccc(Cl)s1)Cn1nc(NC(C)(C)C)sc1=S.
What is the InChIKey of 5-(tert-butylamino)-3-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-1,3,4-thiadiazole-2-thione?
The InChIKey is DXPVWNOWYLQHBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN4S3/c1-13(2,3)15-11-16-18(12(19)21-11)8-17(4)7-9-5-6-10(14)20-9/h5-6H,7-8H2,1-4H3,(H,15,16).
What are the key properties of 5-(tert-butylamino)-3-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-1,3,4-thiadiazole-2-thione?
5-(tert-butylamino)-3-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-1,3,4-thiadiazole-2-thione has a molecular weight of 362.98 g/mol, XLogP of 4.69, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(tert-butylamino)-3-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-1,3,4-thiadiazole-2-thione is sourced from PubChem (CID 18125949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).