carbamothioic S-acid;O-hexyl carbamothioate

C8H18N2O2S2 — CID 87854692

IUPACcarbamothioic S-acid;O-hexyl carbamothioate
SMILESCCCCCCOC(N)=S.NC(=O)S
InChIInChI=1S/C7H15NOS.CH3NOS/c1-2-3-4-5-6-9-7(8)10;2-1(3)4/h2-6H2,1H3,(H2,8,10);(H3,2,3,4)
InChIKeyCTGYQPWVNFTGDZ-UHFFFAOYSA-N
MW238.38 g/mol
LogP1.82
Rot. Bonds5

About carbamothioic S-acid;O-hexyl carbamothioate

carbamothioic S-acid;O-hexyl carbamothioate (PubChem CID 87854692) has the molecular formula C8H18N2O2S2 and a molecular weight of 238.38 g/mol. Its IUPAC name is carbamothioic S-acid;O-hexyl carbamothioate.

Molecular Properties

Compound Namecarbamothioic S-acid;O-hexyl carbamothioate
PubChem CID87854692
Molecular FormulaC8H18N2O2S2
Molecular Weight238.38 g/mol
Exact Mass238.08
IUPAC Namecarbamothioic S-acid;O-hexyl carbamothioate
SMILESCCCCCCOC(N)=S.NC(=O)S
InChIInChI=1S/C7H15NOS.CH3NOS/c1-2-3-4-5-6-9-7(8)10;2-1(3)4/h2-6H2,1H3,(H2,8,10);(H3,2,3,4)
InChIKeyCTGYQPWVNFTGDZ-UHFFFAOYSA-N
XLogP1.82
TPSA78.34 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.38
LogP ≤ 51.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

sodium;bis(O-dodecyl carbamothioate);hydride
CID 175497862
sodium;bis(O-hexyl carbamothioate);hydride
CID 173450210
CID 87593749
CID 87593749
O-pentyl carbamothioate;phosphenous acid
CID 174969907
dodecoxymethanedithioic acid;undecoxymethanedithioic acid
CID 87409358
CID 87972145
CID 87972145
lithium;bis(O-butyl carbamothioate);hydride
CID 175317253
octacosyl carbamate
CID 160925840
magnesium;bis(O-butyl carbamothioate);hydride
CID 173071453
sodium;dodecoxymethanedithioic acid;hydride
CID 173370356
tetratriacontyl carbonobromidate
CID 174733362
ditridecyl oxalate
CID 18377796

Frequently Asked Questions

What is the IUPAC name of carbamothioic S-acid;O-hexyl carbamothioate?
The IUPAC name of carbamothioic S-acid;O-hexyl carbamothioate (CID 87854692) is carbamothioic S-acid;O-hexyl carbamothioate.
What is the SMILES notation for carbamothioic S-acid;O-hexyl carbamothioate?
The canonical SMILES for carbamothioic S-acid;O-hexyl carbamothioate is CCCCCCOC(N)=S.NC(=O)S.
What is the InChIKey of carbamothioic S-acid;O-hexyl carbamothioate?
The InChIKey is CTGYQPWVNFTGDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15NOS.CH3NOS/c1-2-3-4-5-6-9-7(8)10;2-1(3)4/h2-6H2,1H3,(H2,8,10);(H3,2,3,4).
What are the key properties of carbamothioic S-acid;O-hexyl carbamothioate?
carbamothioic S-acid;O-hexyl carbamothioate has a molecular weight of 238.38 g/mol, XLogP of 1.82, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for carbamothioic S-acid;O-hexyl carbamothioate is sourced from PubChem (CID 87854692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).