S-propan-2-yl N,N-dibutylcarbamothioate

C12H25NOS — CID 121012094

IUPACS-propan-2-yl N,N-dibutylcarbamothioate
SMILESCCCCN(CCCC)C(=O)SC(C)C
InChIInChI=1S/C12H25NOS/c1-5-7-9-13(10-8-6-2)12(14)15-11(3)4/h11H,5-10H2,1-4H3
InChIKeyYJBDZSQBZKYXGO-UHFFFAOYSA-N
MW231.40 g/mol
LogP4.15
Rot. Bonds7

About S-propan-2-yl N,N-dibutylcarbamothioate

S-propan-2-yl N,N-dibutylcarbamothioate (PubChem CID 121012094) has the molecular formula C12H25NOS and a molecular weight of 231.40 g/mol. Its IUPAC name is S-propan-2-yl N,N-dibutylcarbamothioate.

Molecular Properties

Compound NameS-propan-2-yl N,N-dibutylcarbamothioate
PubChem CID121012094
Molecular FormulaC12H25NOS
Molecular Weight231.40 g/mol
Exact Mass231.17
IUPAC NameS-propan-2-yl N,N-dibutylcarbamothioate
SMILESCCCCN(CCCC)C(=O)SC(C)C
InChIInChI=1S/C12H25NOS/c1-5-7-9-13(10-8-6-2)12(14)15-11(3)4/h11H,5-10H2,1-4H3
InChIKeyYJBDZSQBZKYXGO-UHFFFAOYSA-N
XLogP4.15
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.40
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N,N-dibutyl-2-methylpentanamide
CID 2904869
(2S)-2-amino-N,N-dibutyl-3-methylbutanamide
CID 28983163
butyl(2-methylpropyl)carbamothioic S-acid
CID 88753781
N,N-dibutyl-3-chloro-2-methylpropanamide
CID 62728082
N,N-dibutylcarbamoyl chloride;hydrochloride
CID 141018315
methyl N-butyl-N-(2-methylpropyl)carbamate
CID 170640282
N,N-dibutyl-3-[3-(dibutylamino)-3-oxopropyl]sulfanylpropanamide
CID 559874
N-butyl-N-heptylacetamide
CID 91713167
butyl(hydroxymethyl)carbamic acid
CID 175092275
4-[butyl(2,2,2-trifluoroethyl)amino]-2,3-dimethyl-4-oxobutanoic acid
CID 103497733
N-hexyl-N',2-dimethyl-N,N'-dioctylpropanediamide
CID 87219265
N-butyl-N-(2-chloroethyl)-3-methylbutanamide
CID 63390877

Frequently Asked Questions

What is the IUPAC name of S-propan-2-yl N,N-dibutylcarbamothioate?
The IUPAC name of S-propan-2-yl N,N-dibutylcarbamothioate (CID 121012094) is S-propan-2-yl N,N-dibutylcarbamothioate.
What is the SMILES notation for S-propan-2-yl N,N-dibutylcarbamothioate?
The canonical SMILES for S-propan-2-yl N,N-dibutylcarbamothioate is CCCCN(CCCC)C(=O)SC(C)C.
What is the InChIKey of S-propan-2-yl N,N-dibutylcarbamothioate?
The InChIKey is YJBDZSQBZKYXGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NOS/c1-5-7-9-13(10-8-6-2)12(14)15-11(3)4/h11H,5-10H2,1-4H3.
What are the key properties of S-propan-2-yl N,N-dibutylcarbamothioate?
S-propan-2-yl N,N-dibutylcarbamothioate has a molecular weight of 231.40 g/mol, XLogP of 4.15, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-propan-2-yl N,N-dibutylcarbamothioate is sourced from PubChem (CID 121012094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).