S-(thiiran-2-ylmethyl) N,N-bis(3-methylbutyl)carbamothioate

C14H27NOS2 — CID 56631173

IUPACS-(thiiran-2-ylmethyl) N,N-bis(3-methylbutyl)carbamothioate
SMILESCC(C)CCN(CCC(C)C)C(=O)SCC1CS1
InChIInChI=1S/C14H27NOS2/c1-11(2)5-7-15(8-6-12(3)4)14(16)18-10-13-9-17-13/h11-13H,5-10H2,1-4H3
InChIKeySXHXYWJVGJDUJJ-UHFFFAOYSA-N
MW289.51 g/mol
LogP4.35
Rot. Bonds8

About S-(thiiran-2-ylmethyl) N,N-bis(3-methylbutyl)carbamothioate

S-(thiiran-2-ylmethyl) N,N-bis(3-methylbutyl)carbamothioate (PubChem CID 56631173) has the molecular formula C14H27NOS2 and a molecular weight of 289.51 g/mol. Its IUPAC name is S-(thiiran-2-ylmethyl) N,N-bis(3-methylbutyl)carbamothioate.

Molecular Properties

Compound NameS-(thiiran-2-ylmethyl) N,N-bis(3-methylbutyl)carbamothioate
PubChem CID56631173
Molecular FormulaC14H27NOS2
Molecular Weight289.51 g/mol
Exact Mass289.15
IUPAC NameS-(thiiran-2-ylmethyl) N,N-bis(3-methylbutyl)carbamothioate
SMILESCC(C)CCN(CCC(C)C)C(=O)SCC1CS1
InChIInChI=1S/C14H27NOS2/c1-11(2)5-7-15(8-6-12(3)4)14(16)18-10-13-9-17-13/h11-13H,5-10H2,1-4H3
InChIKeySXHXYWJVGJDUJJ-UHFFFAOYSA-N
XLogP4.35
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.51
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N,N-bis(3-methylbutyl)thiomorpholine-3-carboxamide
CID 82909487
4-[bis(3-methylbutyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid
CID 76993174
2-chloro-N,N-bis(3-methylbutyl)propanamide
CID 60718201
(2S)-2-amino-N,N-bis(3-methylbutyl)propanamide
CID 61147605
1,3-dimethyl-1-(3-methylbutyl)-3-propan-2-ylurea
CID 159273198
4-[bis(3-methylbutyl)amino]pentan-2-one
CID 107870497
2-(cyclopropylmethylamino)-N,N-bis(3-methylbutyl)acetamide
CID 54870066
3-[3-methylbutanoyl(3-methylbutyl)amino]propanoic acid
CID 82324105
4-(aminomethyl)-N,N-bis(3-methylbutyl)cyclohexane-1-carboxamide
CID 79510877
2-[acetyl(3-methylbutyl)amino]-N-cyclopropylacetamide
CID 113166451
2,2,3,3,3-pentafluoro-N,N-bis(3-methylbutyl)propanamide
CID 71671754
(E)-4-[bis(3-methylbutyl)amino]-4-oxobut-2-enoic acid
CID 54874958

Frequently Asked Questions

What is the IUPAC name of S-(thiiran-2-ylmethyl) N,N-bis(3-methylbutyl)carbamothioate?
The IUPAC name of S-(thiiran-2-ylmethyl) N,N-bis(3-methylbutyl)carbamothioate (CID 56631173) is S-(thiiran-2-ylmethyl) N,N-bis(3-methylbutyl)carbamothioate.
What is the SMILES notation for S-(thiiran-2-ylmethyl) N,N-bis(3-methylbutyl)carbamothioate?
The canonical SMILES for S-(thiiran-2-ylmethyl) N,N-bis(3-methylbutyl)carbamothioate is CC(C)CCN(CCC(C)C)C(=O)SCC1CS1.
What is the InChIKey of S-(thiiran-2-ylmethyl) N,N-bis(3-methylbutyl)carbamothioate?
The InChIKey is SXHXYWJVGJDUJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27NOS2/c1-11(2)5-7-15(8-6-12(3)4)14(16)18-10-13-9-17-13/h11-13H,5-10H2,1-4H3.
What are the key properties of S-(thiiran-2-ylmethyl) N,N-bis(3-methylbutyl)carbamothioate?
S-(thiiran-2-ylmethyl) N,N-bis(3-methylbutyl)carbamothioate has a molecular weight of 289.51 g/mol, XLogP of 4.35, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-(thiiran-2-ylmethyl) N,N-bis(3-methylbutyl)carbamothioate is sourced from PubChem (CID 56631173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).