O-butyl carbamothioate;O-propan-2-yl carbamothioate

C9H20N2O2S2 — CID 175047915

IUPACO-butyl carbamothioate;O-propan-2-yl carbamothioate
SMILESCC(C)OC(N)=S.CCCCOC(N)=S
InChIInChI=1S/C5H11NOS.C4H9NOS/c1-2-3-4-7-5(6)8;1-3(2)6-4(5)7/h2-4H2,1H3,(H2,6,8);3H,1-2H3,(H2,5,7)
InChIKeyMXYMZDXWRLOOGG-UHFFFAOYSA-N
MW252.40 g/mol
LogP1.70
Rot. Bonds4

About O-butyl carbamothioate;O-propan-2-yl carbamothioate

O-butyl carbamothioate;O-propan-2-yl carbamothioate (PubChem CID 175047915) has the molecular formula C9H20N2O2S2 and a molecular weight of 252.40 g/mol. Its IUPAC name is O-butyl carbamothioate;O-propan-2-yl carbamothioate.

Molecular Properties

Compound NameO-butyl carbamothioate;O-propan-2-yl carbamothioate
PubChem CID175047915
Molecular FormulaC9H20N2O2S2
Molecular Weight252.40 g/mol
Exact Mass252.10
IUPAC NameO-butyl carbamothioate;O-propan-2-yl carbamothioate
SMILESCC(C)OC(N)=S.CCCCOC(N)=S
InChIInChI=1S/C5H11NOS.C4H9NOS/c1-2-3-4-7-5(6)8;1-3(2)6-4(5)7/h2-4H2,1H3,(H2,6,8);3H,1-2H3,(H2,5,7)
InChIKeyMXYMZDXWRLOOGG-UHFFFAOYSA-N
XLogP1.70
TPSA70.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.40
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

lithium;bis(O-butyl carbamothioate);hydride
CID 175317253
magnesium;bis(O-butyl carbamothioate);hydride
CID 173071453
sodium;bis(O-dodecyl carbamothioate);hydride
CID 175497862
sodium;bis(O-hexyl carbamothioate);hydride
CID 173450210
O-(4-methylpentyl) carbamothioate
CID 87854691
O-pentyl carbamothioate;phosphenous acid
CID 174969907
carbamothioic S-acid;O-hexyl carbamothioate
CID 87854692
1-O-butyl 3-O-propan-2-yl 2-oxopropanedioate
CID 156762089
acetic acid;butyl acetate;propan-2-yl acetate
CID 174840013
O-butyl 2-methylpent-4-enethioate
CID 54255765
1-O-butyl 8-O-propan-2-yl 2,7-dimethyloctanedioate
CID 173163104
butyl 2-methylprop-2-enoate;propan-2-yl 2-methylprop-2-enoate
CID 20503506

Frequently Asked Questions

What is the IUPAC name of O-butyl carbamothioate;O-propan-2-yl carbamothioate?
The IUPAC name of O-butyl carbamothioate;O-propan-2-yl carbamothioate (CID 175047915) is O-butyl carbamothioate;O-propan-2-yl carbamothioate.
What is the SMILES notation for O-butyl carbamothioate;O-propan-2-yl carbamothioate?
The canonical SMILES for O-butyl carbamothioate;O-propan-2-yl carbamothioate is CC(C)OC(N)=S.CCCCOC(N)=S.
What is the InChIKey of O-butyl carbamothioate;O-propan-2-yl carbamothioate?
The InChIKey is MXYMZDXWRLOOGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11NOS.C4H9NOS/c1-2-3-4-7-5(6)8;1-3(2)6-4(5)7/h2-4H2,1H3,(H2,6,8);3H,1-2H3,(H2,5,7).
What are the key properties of O-butyl carbamothioate;O-propan-2-yl carbamothioate?
O-butyl carbamothioate;O-propan-2-yl carbamothioate has a molecular weight of 252.40 g/mol, XLogP of 1.70, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for O-butyl carbamothioate;O-propan-2-yl carbamothioate is sourced from PubChem (CID 175047915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).