S-butyl N,N-bis(2-methylpropyl)carbamothioate

C13H27NOS — CID 86139240

IUPACS-butyl N,N-bis(2-methylpropyl)carbamothioate
SMILESCCCCSC(=O)N(CC(C)C)CC(C)C
InChIInChI=1S/C13H27NOS/c1-6-7-8-16-13(15)14(9-11(2)3)10-12(4)5/h11-12H,6-10H2,1-5H3
InChIKeyDGPIPENQVBRLJR-UHFFFAOYSA-N
MW245.43 g/mol
LogP4.25
Rot. Bonds7

About S-butyl N,N-bis(2-methylpropyl)carbamothioate

S-butyl N,N-bis(2-methylpropyl)carbamothioate (PubChem CID 86139240) has the molecular formula C13H27NOS and a molecular weight of 245.43 g/mol. Its IUPAC name is S-butyl N,N-bis(2-methylpropyl)carbamothioate.

Molecular Properties

Compound NameS-butyl N,N-bis(2-methylpropyl)carbamothioate
PubChem CID86139240
Molecular FormulaC13H27NOS
Molecular Weight245.43 g/mol
Exact Mass245.18
IUPAC NameS-butyl N,N-bis(2-methylpropyl)carbamothioate
SMILESCCCCSC(=O)N(CC(C)C)CC(C)C
InChIInChI=1S/C13H27NOS/c1-6-7-8-16-13(15)14(9-11(2)3)10-12(4)5/h11-12H,6-10H2,1-5H3
InChIKeyDGPIPENQVBRLJR-UHFFFAOYSA-N
XLogP4.25
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.43
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Eptam
CID 12968
Butylate
CID 16181
Pebulate
CID 14215
Carbamothioic acid, dipropyl-, S-propyl ester
CID 16003
Formamide, N,N-bis(2-methylpropyl)-1-(ethylsulfinyl)-
CID 40163
S-Ethyl N,N-diisopropylthiocarbamate
CID 12877612
Carbamothioic acid, dibutyl-, S-ethyl ester
CID 6451400
S-tert-Butyl dipropylcarbamothioate
CID 20186305
S-Isobutyl N,N-diethylthiocarbamate
CID 85851135
diethylamino-methanethioic acid S-butyl ester
CID 14926966
S-ethyl N-butyl-N-ethylcarbamothioate
CID 13600539
S-propan-2-yl N,N-di(propan-2-yl)carbamothioate
CID 85945037

Frequently Asked Questions

What is the IUPAC name of S-butyl N,N-bis(2-methylpropyl)carbamothioate?
The IUPAC name of S-butyl N,N-bis(2-methylpropyl)carbamothioate (CID 86139240) is S-butyl N,N-bis(2-methylpropyl)carbamothioate.
What is the SMILES notation for S-butyl N,N-bis(2-methylpropyl)carbamothioate?
The canonical SMILES for S-butyl N,N-bis(2-methylpropyl)carbamothioate is CCCCSC(=O)N(CC(C)C)CC(C)C.
What is the InChIKey of S-butyl N,N-bis(2-methylpropyl)carbamothioate?
The InChIKey is DGPIPENQVBRLJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NOS/c1-6-7-8-16-13(15)14(9-11(2)3)10-12(4)5/h11-12H,6-10H2,1-5H3.
What are the key properties of S-butyl N,N-bis(2-methylpropyl)carbamothioate?
S-butyl N,N-bis(2-methylpropyl)carbamothioate has a molecular weight of 245.43 g/mol, XLogP of 4.25, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-butyl N,N-bis(2-methylpropyl)carbamothioate is sourced from PubChem (CID 86139240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).