S-tert-butyl N-propylcarbamothioate

C8H17NOS — CID 130013101

IUPACS-tert-butyl N-propylcarbamothioate
SMILESCCCNC(=O)SC(C)(C)C
InChIInChI=1S/C8H17NOS/c1-5-6-9-7(10)11-8(2,3)4/h5-6H2,1-4H3,(H,9,10)
InChIKeyMTSZGINECCXMOZ-UHFFFAOYSA-N
MW175.30 g/mol
LogP2.64
Rot. Bonds2

About S-tert-butyl N-propylcarbamothioate

S-tert-butyl N-propylcarbamothioate (PubChem CID 130013101) has the molecular formula C8H17NOS and a molecular weight of 175.30 g/mol. Its IUPAC name is S-tert-butyl N-propylcarbamothioate.

Molecular Properties

Compound NameS-tert-butyl N-propylcarbamothioate
PubChem CID130013101
Molecular FormulaC8H17NOS
Molecular Weight175.30 g/mol
Exact Mass175.10
IUPAC NameS-tert-butyl N-propylcarbamothioate
SMILESCCCNC(=O)SC(C)(C)C
InChIInChI=1S/C8H17NOS/c1-5-6-9-7(10)11-8(2,3)4/h5-6H2,1-4H3,(H,9,10)
InChIKeyMTSZGINECCXMOZ-UHFFFAOYSA-N
XLogP2.64
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.30
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

S-tert-butyl 3-oxo-3-(tetradecylamino)propanethioate
CID 10915673
2-methyl-2-(methylamino)-N-propylpropanamide
CID 21365766
3-hydroxy-2,2-dimethyl-N-propylpropanamide
CID 58461027
2,2-dimethyl-N-propan-2-yl-N'-propylpropanediamide
CID 108956970
2-(tert-butylamino)-N-propylacetamide
CID 28586578
propane;2,3,3-trimethyl-N-propylbutanamide
CID 143577775
2,2,4,4-tetramethyl-N-propylpentanamide
CID 144742473
ethane;(2S)-2,3,3-trimethyl-N-propylbutanamide
CID 143641888
3,3-dimethyl-N-propyl-2-sulfanylbutanamide
CID 143641927
2-(ethylcarbamoylsulfanyl)-2-methylpropanoic acid
CID 88841524
S-tert-butyl propanethioate
CID 10374582
ethane;propylcarbamic acid
CID 155733503

Frequently Asked Questions

What is the IUPAC name of S-tert-butyl N-propylcarbamothioate?
The IUPAC name of S-tert-butyl N-propylcarbamothioate (CID 130013101) is S-tert-butyl N-propylcarbamothioate.
What is the SMILES notation for S-tert-butyl N-propylcarbamothioate?
The canonical SMILES for S-tert-butyl N-propylcarbamothioate is CCCNC(=O)SC(C)(C)C.
What is the InChIKey of S-tert-butyl N-propylcarbamothioate?
The InChIKey is MTSZGINECCXMOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NOS/c1-5-6-9-7(10)11-8(2,3)4/h5-6H2,1-4H3,(H,9,10).
What are the key properties of S-tert-butyl N-propylcarbamothioate?
S-tert-butyl N-propylcarbamothioate has a molecular weight of 175.30 g/mol, XLogP of 2.64, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-tert-butyl N-propylcarbamothioate is sourced from PubChem (CID 130013101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).