3-[[(5-chlorothiophen-2-yl)methyl-ethylamino]methyl]-5-(propan-2-ylamino)-1,3,4-thiadiazole-2-thione

C13H19ClN4S3 — CID 17453449

IUPAC3-[[(5-chlorothiophen-2-yl)methyl-ethylamino]methyl]-5-(propan-2-ylamino)-1,3,4-thiadiazole-2-thione
SMILESCCN(Cc1ccc(Cl)s1)Cn1nc(NC(C)C)sc1=S
InChIInChI=1S/C13H19ClN4S3/c1-4-17(7-10-5-6-11(14)20-10)8-18-13(19)21-12(16-18)15-9(2)3/h5-6,9H,4,7-8H2,1-3H3,(H,15,16)
InChIKeyKAIMEFJWJPVQAG-UHFFFAOYSA-N
MW362.98 g/mol
LogP4.69
Rot. Bonds7

About 3-[[(5-chlorothiophen-2-yl)methyl-ethylamino]methyl]-5-(propan-2-ylamino)-1,3,4-thiadiazole-2-thione

3-[[(5-chlorothiophen-2-yl)methyl-ethylamino]methyl]-5-(propan-2-ylamino)-1,3,4-thiadiazole-2-thione (PubChem CID 17453449) has the molecular formula C13H19ClN4S3 and a molecular weight of 362.98 g/mol. Its IUPAC name is 3-[[(5-chlorothiophen-2-yl)methyl-ethylamino]methyl]-5-(propan-2-ylamino)-1,3,4-thiadiazole-2-thione.

Molecular Properties

Compound Name3-[[(5-chlorothiophen-2-yl)methyl-ethylamino]methyl]-5-(propan-2-ylamino)-1,3,4-thiadiazole-2-thione
PubChem CID17453449
Molecular FormulaC13H19ClN4S3
Molecular Weight362.98 g/mol
Exact Mass362.05
IUPAC Name3-[[(5-chlorothiophen-2-yl)methyl-ethylamino]methyl]-5-(propan-2-ylamino)-1,3,4-thiadiazole-2-thione
SMILESCCN(Cc1ccc(Cl)s1)Cn1nc(NC(C)C)sc1=S
InChIInChI=1S/C13H19ClN4S3/c1-4-17(7-10-5-6-11(14)20-10)8-18-13(19)21-12(16-18)15-9(2)3/h5-6,9H,4,7-8H2,1-3H3,(H,15,16)
InChIKeyKAIMEFJWJPVQAG-UHFFFAOYSA-N
XLogP4.69
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
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 3-[[(5-chlorothiophen-2-yl)methyl-ethylamino]methyl]-5-(propan-2-ylamino)-1,3,4-thiadiazole-2-thione?
The IUPAC name of 3-[[(5-chlorothiophen-2-yl)methyl-ethylamino]methyl]-5-(propan-2-ylamino)-1,3,4-thiadiazole-2-thione (CID 17453449) is 3-[[(5-chlorothiophen-2-yl)methyl-ethylamino]methyl]-5-(propan-2-ylamino)-1,3,4-thiadiazole-2-thione.
What is the SMILES notation for 3-[[(5-chlorothiophen-2-yl)methyl-ethylamino]methyl]-5-(propan-2-ylamino)-1,3,4-thiadiazole-2-thione?
The canonical SMILES for 3-[[(5-chlorothiophen-2-yl)methyl-ethylamino]methyl]-5-(propan-2-ylamino)-1,3,4-thiadiazole-2-thione is CCN(Cc1ccc(Cl)s1)Cn1nc(NC(C)C)sc1=S.
What is the InChIKey of 3-[[(5-chlorothiophen-2-yl)methyl-ethylamino]methyl]-5-(propan-2-ylamino)-1,3,4-thiadiazole-2-thione?
The InChIKey is KAIMEFJWJPVQAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN4S3/c1-4-17(7-10-5-6-11(14)20-10)8-18-13(19)21-12(16-18)15-9(2)3/h5-6,9H,4,7-8H2,1-3H3,(H,15,16).
What are the key properties of 3-[[(5-chlorothiophen-2-yl)methyl-ethylamino]methyl]-5-(propan-2-ylamino)-1,3,4-thiadiazole-2-thione?
3-[[(5-chlorothiophen-2-yl)methyl-ethylamino]methyl]-5-(propan-2-ylamino)-1,3,4-thiadiazole-2-thione has a molecular weight of 362.98 g/mol, XLogP of 4.69, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(5-chlorothiophen-2-yl)methyl-ethylamino]methyl]-5-(propan-2-ylamino)-1,3,4-thiadiazole-2-thione is sourced from PubChem (CID 17453449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).