carbamothioic S-acid;O-methyl N-hexylcarbamothioate

C9H20N2O2S2 — CID 88706477

IUPACcarbamothioic S-acid;O-methyl N-hexylcarbamothioate
SMILESCCCCCCNC(=S)OC.NC(=O)S
InChIInChI=1S/C8H17NOS.CH3NOS/c1-3-4-5-6-7-9-8(11)10-2;2-1(3)4/h3-7H2,1-2H3,(H,9,11);(H3,2,3,4)
InChIKeyPWNSHDZKWXHHBB-UHFFFAOYSA-N
MW252.40 g/mol
LogP2.08
Rot. Bonds5

About carbamothioic S-acid;O-methyl N-hexylcarbamothioate

carbamothioic S-acid;O-methyl N-hexylcarbamothioate (PubChem CID 88706477) has the molecular formula C9H20N2O2S2 and a molecular weight of 252.40 g/mol. Its IUPAC name is carbamothioic S-acid;O-methyl N-hexylcarbamothioate.

Molecular Properties

Compound Namecarbamothioic S-acid;O-methyl N-hexylcarbamothioate
PubChem CID88706477
Molecular FormulaC9H20N2O2S2
Molecular Weight252.40 g/mol
Exact Mass252.10
IUPAC Namecarbamothioic S-acid;O-methyl N-hexylcarbamothioate
SMILESCCCCCCNC(=S)OC.NC(=O)S
InChIInChI=1S/C8H17NOS.CH3NOS/c1-3-4-5-6-7-9-8(11)10-2;2-1(3)4/h3-7H2,1-2H3,(H,9,11);(H3,2,3,4)
InChIKeyPWNSHDZKWXHHBB-UHFFFAOYSA-N
XLogP2.08
TPSA64.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.40
LogP ≤ 52.08
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

O-methyl N-octadecylcarbamothioate
CID 3568843
carbamothioic S-acid;O-methyl N-(3-methoxypropyl)carbamothioate
CID 88720179
O-butyl N-octylcarbamothioate
CID 3037485
octylcarbamothioic S-acid
CID 25085683
O-butyl N-[6-(butoxycarbothioylamino)hexyl]carbamothioate
CID 90399714
methyl N-nonylcarbamate
CID 5102101
O-dodecyl N-butylcarbamothioate
CID 3004093
carbamothioic S-acid;O-hexyl carbamothioate
CID 87854692
(pentylcarbamothioylamino)urea
CID 3705847
decan-1-amine;decylcarbamodithioic acid
CID 71332408
pentylthiourea;hydrochloride
CID 87769181
bis(carbamothioic S-acid);molybdenum;bis(octane);sulfuric acid
CID 173334648

Frequently Asked Questions

What is the IUPAC name of carbamothioic S-acid;O-methyl N-hexylcarbamothioate?
The IUPAC name of carbamothioic S-acid;O-methyl N-hexylcarbamothioate (CID 88706477) is carbamothioic S-acid;O-methyl N-hexylcarbamothioate.
What is the SMILES notation for carbamothioic S-acid;O-methyl N-hexylcarbamothioate?
The canonical SMILES for carbamothioic S-acid;O-methyl N-hexylcarbamothioate is CCCCCCNC(=S)OC.NC(=O)S.
What is the InChIKey of carbamothioic S-acid;O-methyl N-hexylcarbamothioate?
The InChIKey is PWNSHDZKWXHHBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NOS.CH3NOS/c1-3-4-5-6-7-9-8(11)10-2;2-1(3)4/h3-7H2,1-2H3,(H,9,11);(H3,2,3,4).
What are the key properties of carbamothioic S-acid;O-methyl N-hexylcarbamothioate?
carbamothioic S-acid;O-methyl N-hexylcarbamothioate has a molecular weight of 252.40 g/mol, XLogP of 2.08, 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-methyl N-hexylcarbamothioate is sourced from PubChem (CID 88706477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).