2-tert-butyl-1,3-benzothiazole;bis(carbamothioic S-acid);propanoic acid

C16H25N3O4S3 — CID 173410321

IUPAC2-tert-butyl-1,3-benzothiazole;bis(carbamothioic S-acid);propanoic acid
SMILESCC(C)(C)c1nc2ccccc2s1.CCC(=O)O.NC(=O)S.NC(=O)S
InChIInChI=1S/C11H13NS.C3H6O2.2CH3NOS/c1-11(2,3)10-12-8-6-4-5-7-9(8)13-10;1-2-3(4)5;2*2-1(3)4/h4-7H,1-3H3;2H2,1H3,(H,4,5);2*(H3,2,3,4)
InChIKeyPHAHUFAIIDSVGU-UHFFFAOYSA-N
MW419.59 g/mol
LogP4.06
Rot. Bonds1

About 2-tert-butyl-1,3-benzothiazole;bis(carbamothioic S-acid);propanoic acid

2-tert-butyl-1,3-benzothiazole;bis(carbamothioic S-acid);propanoic acid (PubChem CID 173410321) has the molecular formula C16H25N3O4S3 and a molecular weight of 419.59 g/mol. Its IUPAC name is 2-tert-butyl-1,3-benzothiazole;bis(carbamothioic S-acid);propanoic acid.

Molecular Properties

Compound Name2-tert-butyl-1,3-benzothiazole;bis(carbamothioic S-acid);propanoic acid
PubChem CID173410321
Molecular FormulaC16H25N3O4S3
Molecular Weight419.59 g/mol
Exact Mass419.10
IUPAC Name2-tert-butyl-1,3-benzothiazole;bis(carbamothioic S-acid);propanoic acid
SMILESCC(C)(C)c1nc2ccccc2s1.CCC(=O)O.NC(=O)S.NC(=O)S
InChIInChI=1S/C11H13NS.C3H6O2.2CH3NOS/c1-11(2,3)10-12-8-6-4-5-7-9(8)13-10;1-2-3(4)5;2*2-1(3)4/h4-7H,1-3H3;2H2,1H3,(H,4,5);2*(H3,2,3,4)
InChIKeyPHAHUFAIIDSVGU-UHFFFAOYSA-N
XLogP4.06
TPSA136.37 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.59
LogP ≤ 54.06
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3-acetyl-3-(1,3-benzothiazol-2-yl)pentanedioic acid
CID 91100037
2-[2-(1,3-benzothiazol-2-yl)propan-2-yl]-1,3-benzothiazole
CID 11781873
4-(1,3-benzothiazol-2-yl)-4,4-difluorobutanoic acid
CID 83854965
2-(1,3-benzothiazol-2-yl)-2-methylbutanebis(thioic S-acid);bis(N,N-dibutylbutan-1-amine)
CID 173374825
3-amino-2-(1,3-benzothiazol-2-ylmethyl)-2-methyl-3-oxopropanoic acid
CID 114899756
3-(1,3-benzothiazol-2-yl)-3-methylbutan-1-amine
CID 116999892
2-(1,3-benzothiazol-2-yl)-2,2-difluoroacetic acid
CID 71758128
2-(1,3-benzothiazol-2-yl)-2-cyano-3-sulfanylbutanamide
CID 57138060
2-tert-butyl-1,3-benzothiazole;2-tert-butyl-1-methylbenzimidazole
CID 161325644
2-tert-butyl-1,3-benzothiazole;2-tert-butyl-1,3-benzoxazole
CID 167547125
2-methyl-1,3-benzothiazole;urea
CID 161197769
O-(1,3-benzothiazol-2-yl) N,N-diethylcarbamothioate;carbamothioic S-acid
CID 87176107

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-1,3-benzothiazole;bis(carbamothioic S-acid);propanoic acid?
The IUPAC name of 2-tert-butyl-1,3-benzothiazole;bis(carbamothioic S-acid);propanoic acid (CID 173410321) is 2-tert-butyl-1,3-benzothiazole;bis(carbamothioic S-acid);propanoic acid.
What is the SMILES notation for 2-tert-butyl-1,3-benzothiazole;bis(carbamothioic S-acid);propanoic acid?
The canonical SMILES for 2-tert-butyl-1,3-benzothiazole;bis(carbamothioic S-acid);propanoic acid is CC(C)(C)c1nc2ccccc2s1.CCC(=O)O.NC(=O)S.NC(=O)S.
What is the InChIKey of 2-tert-butyl-1,3-benzothiazole;bis(carbamothioic S-acid);propanoic acid?
The InChIKey is PHAHUFAIIDSVGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NS.C3H6O2.2CH3NOS/c1-11(2,3)10-12-8-6-4-5-7-9(8)13-10;1-2-3(4)5;2*2-1(3)4/h4-7H,1-3H3;2H2,1H3,(H,4,5);2*(H3,2,3,4).
What are the key properties of 2-tert-butyl-1,3-benzothiazole;bis(carbamothioic S-acid);propanoic acid?
2-tert-butyl-1,3-benzothiazole;bis(carbamothioic S-acid);propanoic acid has a molecular weight of 419.59 g/mol, XLogP of 4.06, 1 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-1,3-benzothiazole;bis(carbamothioic S-acid);propanoic acid is sourced from PubChem (CID 173410321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).