carbamic acid;carbamothioic S-acid;diethylcarbamothioic S-acid

C7H17N3O4S2 — CID 174538510

IUPACcarbamic acid;carbamothioic S-acid;diethylcarbamothioic S-acid
SMILESCCN(CC)C(=O)S.NC(=O)O.NC(=O)S
InChIInChI=1S/C5H11NOS.CH3NO2.CH3NOS/c1-3-6(4-2)5(7)8;2*2-1(3)4/h3-4H2,1-2H3,(H,7,8);2H2,(H,3,4);(H3,2,3,4)
InChIKeyWUXXUDHPUOIDHQ-UHFFFAOYSA-N
MW271.36 g/mol
LogP1.00
Rot. Bonds2

About carbamic acid;carbamothioic S-acid;diethylcarbamothioic S-acid

carbamic acid;carbamothioic S-acid;diethylcarbamothioic S-acid (PubChem CID 174538510) has the molecular formula C7H17N3O4S2 and a molecular weight of 271.36 g/mol. Its IUPAC name is carbamic acid;carbamothioic S-acid;diethylcarbamothioic S-acid.

Molecular Properties

Compound Namecarbamic acid;carbamothioic S-acid;diethylcarbamothioic S-acid
PubChem CID174538510
Molecular FormulaC7H17N3O4S2
Molecular Weight271.36 g/mol
Exact Mass271.07
IUPAC Namecarbamic acid;carbamothioic S-acid;diethylcarbamothioic S-acid
SMILESCCN(CC)C(=O)S.NC(=O)O.NC(=O)S
InChIInChI=1S/C5H11NOS.CH3NO2.CH3NOS/c1-3-6(4-2)5(7)8;2*2-1(3)4/h3-4H2,1-2H3,(H,7,8);2H2,(H,3,4);(H3,2,3,4)
InChIKeyWUXXUDHPUOIDHQ-UHFFFAOYSA-N
XLogP1.00
TPSA126.72 Ų
H-Bond Donors5
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 51.00
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

CID 174602065
CID 174602065
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CID 87359557
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CID 174436109
copper;diethylcarbamothioic S-acid
CID 175552190
CID 172733213
CID 172733213
bis(diethylcarbamothioic S-acid);sulfur dioxide
CID 174191714
carbamic acid;carbamothioic S-acid;O-ethyl N,N-diethylcarbamothioate
CID 174420306
sodium;carbamothioic S-acid;dipropylcarbamothioic S-acid;hydride
CID 173333839
carbamothioic S-acid;diethylcarbamothioic S-acid;ethyl 3-methyl-2-phenylbutanoate
CID 146314690
carbamothioic S-acid;dihexadecylcarbamothioic S-acid
CID 88597147
potassium;carbamothioic S-acid;dibutylcarbamothioic S-acid;hydride
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CID 88508313

Frequently Asked Questions

What is the IUPAC name of carbamic acid;carbamothioic S-acid;diethylcarbamothioic S-acid?
The IUPAC name of carbamic acid;carbamothioic S-acid;diethylcarbamothioic S-acid (CID 174538510) is carbamic acid;carbamothioic S-acid;diethylcarbamothioic S-acid.
What is the SMILES notation for carbamic acid;carbamothioic S-acid;diethylcarbamothioic S-acid?
The canonical SMILES for carbamic acid;carbamothioic S-acid;diethylcarbamothioic S-acid is CCN(CC)C(=O)S.NC(=O)O.NC(=O)S.
What is the InChIKey of carbamic acid;carbamothioic S-acid;diethylcarbamothioic S-acid?
The InChIKey is WUXXUDHPUOIDHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11NOS.CH3NO2.CH3NOS/c1-3-6(4-2)5(7)8;2*2-1(3)4/h3-4H2,1-2H3,(H,7,8);2H2,(H,3,4);(H3,2,3,4).
What are the key properties of carbamic acid;carbamothioic S-acid;diethylcarbamothioic S-acid?
carbamic acid;carbamothioic S-acid;diethylcarbamothioic S-acid has a molecular weight of 271.36 g/mol, XLogP of 1.00, 2 rotatable bonds, 5 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for carbamic acid;carbamothioic S-acid;diethylcarbamothioic S-acid is sourced from PubChem (CID 174538510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).