3-[methyl-(1-methyltetrazol-5-yl)amino]butanethioamide

C7H14N6S — CID 63223975

IUPAC3-[methyl-(1-methyltetrazol-5-yl)amino]butanethioamide
SMILESCC(CC(N)=S)N(C)c1nnnn1C
InChIInChI=1S/C7H14N6S/c1-5(4-6(8)14)12(2)7-9-10-11-13(7)3/h5H,4H2,1-3H3,(H2,8,14)
InChIKeyURDZQOZBAAKZPC-UHFFFAOYSA-N
MW214.30 g/mol
LogP-0.29
Rot. Bonds4

About 3-[methyl-(1-methyltetrazol-5-yl)amino]butanethioamide

3-[methyl-(1-methyltetrazol-5-yl)amino]butanethioamide (PubChem CID 63223975) has the molecular formula C7H14N6S and a molecular weight of 214.30 g/mol. Its IUPAC name is 3-[methyl-(1-methyltetrazol-5-yl)amino]butanethioamide.

Molecular Properties

Compound Name3-[methyl-(1-methyltetrazol-5-yl)amino]butanethioamide
PubChem CID63223975
Molecular FormulaC7H14N6S
Molecular Weight214.30 g/mol
Exact Mass214.10
IUPAC Name3-[methyl-(1-methyltetrazol-5-yl)amino]butanethioamide
SMILESCC(CC(N)=S)N(C)c1nnnn1C
InChIInChI=1S/C7H14N6S/c1-5(4-6(8)14)12(2)7-9-10-11-13(7)3/h5H,4H2,1-3H3,(H2,8,14)
InChIKeyURDZQOZBAAKZPC-UHFFFAOYSA-N
XLogP-0.29
TPSA72.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.30
LogP ≤ 5-0.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[methyl-(1-methyltetrazol-5-yl)amino]butanethioamide?
The IUPAC name of 3-[methyl-(1-methyltetrazol-5-yl)amino]butanethioamide (CID 63223975) is 3-[methyl-(1-methyltetrazol-5-yl)amino]butanethioamide.
What is the SMILES notation for 3-[methyl-(1-methyltetrazol-5-yl)amino]butanethioamide?
The canonical SMILES for 3-[methyl-(1-methyltetrazol-5-yl)amino]butanethioamide is CC(CC(N)=S)N(C)c1nnnn1C.
What is the InChIKey of 3-[methyl-(1-methyltetrazol-5-yl)amino]butanethioamide?
The InChIKey is URDZQOZBAAKZPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14N6S/c1-5(4-6(8)14)12(2)7-9-10-11-13(7)3/h5H,4H2,1-3H3,(H2,8,14).
What are the key properties of 3-[methyl-(1-methyltetrazol-5-yl)amino]butanethioamide?
3-[methyl-(1-methyltetrazol-5-yl)amino]butanethioamide has a molecular weight of 214.30 g/mol, XLogP of -0.29, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl-(1-methyltetrazol-5-yl)amino]butanethioamide is sourced from PubChem (CID 63223975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).