O-(2-butylphenyl) carbamothioate;carbamothioic S-acid

C12H18N2O2S2 — CID 87663702

IUPACO-(2-butylphenyl) carbamothioate;carbamothioic S-acid
SMILESCCCCc1ccccc1OC(N)=S.NC(=O)S
InChIInChI=1S/C11H15NOS.CH3NOS/c1-2-3-6-9-7-4-5-8-10(9)13-11(12)14;2-1(3)4/h4-5,7-8H,2-3,6H2,1H3,(H2,12,14);(H3,2,3,4)
InChIKeyRQWRMNRMYHFEFK-UHFFFAOYSA-N
MW286.42 g/mol
LogP2.65
Rot. Bonds4

About O-(2-butylphenyl) carbamothioate;carbamothioic S-acid

O-(2-butylphenyl) carbamothioate;carbamothioic S-acid (PubChem CID 87663702) has the molecular formula C12H18N2O2S2 and a molecular weight of 286.42 g/mol. Its IUPAC name is O-(2-butylphenyl) carbamothioate;carbamothioic S-acid.

Molecular Properties

Compound NameO-(2-butylphenyl) carbamothioate;carbamothioic S-acid
PubChem CID87663702
Molecular FormulaC12H18N2O2S2
Molecular Weight286.42 g/mol
Exact Mass286.08
IUPAC NameO-(2-butylphenyl) carbamothioate;carbamothioic S-acid
SMILESCCCCc1ccccc1OC(N)=S.NC(=O)S
InChIInChI=1S/C11H15NOS.CH3NOS/c1-2-3-6-9-7-4-5-8-10(9)13-11(12)14;2-1(3)4/h4-5,7-8H,2-3,6H2,1H3,(H2,12,14);(H3,2,3,4)
InChIKeyRQWRMNRMYHFEFK-UHFFFAOYSA-N
XLogP2.65
TPSA78.34 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.42
LogP ≤ 52.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2-butylphenyl) (2-ethylphenyl) carbonate
CID 19107219
(2-butylphenyl) (2-methylphenyl) carbonate
CID 19107215
(2-butylphenyl) hexyl carbonate
CID 67178148
(2-pentylphenyl) hydrogen carbonate
CID 66866102
(2-butylphenyl) heptanoate
CID 174752074
(2-butylphenyl) 3-oxobutanoate
CID 118629065
ethyl (2-heptylphenyl) carbonate
CID 67181360
(2-butylphenyl) 2-phenylethyl carbonate
CID 118690309
(2-hexylphenyl) propanoate
CID 173224312
(2-ethylphenyl) (2-heptylphenyl) carbonate
CID 67179908
2-butylbenzamide
CID 15468173
(2-methylphenyl) (2-octylphenyl) carbonate
CID 67181635

Frequently Asked Questions

What is the IUPAC name of O-(2-butylphenyl) carbamothioate;carbamothioic S-acid?
The IUPAC name of O-(2-butylphenyl) carbamothioate;carbamothioic S-acid (CID 87663702) is O-(2-butylphenyl) carbamothioate;carbamothioic S-acid.
What is the SMILES notation for O-(2-butylphenyl) carbamothioate;carbamothioic S-acid?
The canonical SMILES for O-(2-butylphenyl) carbamothioate;carbamothioic S-acid is CCCCc1ccccc1OC(N)=S.NC(=O)S.
What is the InChIKey of O-(2-butylphenyl) carbamothioate;carbamothioic S-acid?
The InChIKey is RQWRMNRMYHFEFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NOS.CH3NOS/c1-2-3-6-9-7-4-5-8-10(9)13-11(12)14;2-1(3)4/h4-5,7-8H,2-3,6H2,1H3,(H2,12,14);(H3,2,3,4).
What are the key properties of O-(2-butylphenyl) carbamothioate;carbamothioic S-acid?
O-(2-butylphenyl) carbamothioate;carbamothioic S-acid has a molecular weight of 286.42 g/mol, XLogP of 2.65, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for O-(2-butylphenyl) carbamothioate;carbamothioic S-acid is sourced from PubChem (CID 87663702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).