S-(ethylamino) N-hexylcarbamothioate

C9H20N2OS — CID 173301589

IUPACS-(ethylamino) N-hexylcarbamothioate
SMILESCCCCCCNC(=O)SNCC
InChIInChI=1S/C9H20N2OS/c1-3-5-6-7-8-10-9(12)13-11-4-2/h11H,3-8H2,1-2H3,(H,10,12)
InChIKeyYQCGHDLNQZUCBZ-UHFFFAOYSA-N
MW204.34 g/mol
LogP2.53
Rot. Bonds7

About S-(ethylamino) N-hexylcarbamothioate

S-(ethylamino) N-hexylcarbamothioate (PubChem CID 173301589) has the molecular formula C9H20N2OS and a molecular weight of 204.34 g/mol. Its IUPAC name is S-(ethylamino) N-hexylcarbamothioate.

Molecular Properties

Compound NameS-(ethylamino) N-hexylcarbamothioate
PubChem CID173301589
Molecular FormulaC9H20N2OS
Molecular Weight204.34 g/mol
Exact Mass204.13
IUPAC NameS-(ethylamino) N-hexylcarbamothioate
SMILESCCCCCCNC(=O)SNCC
InChIInChI=1S/C9H20N2OS/c1-3-5-6-7-8-10-9(12)13-11-4-2/h11H,3-8H2,1-2H3,(H,10,12)
InChIKeyYQCGHDLNQZUCBZ-UHFFFAOYSA-N
XLogP2.53
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.34
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze S-(ethylamino) N-hexylcarbamothioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N,N'-diheptyloxamide
CID 3417538
N-hexylacetamide
CID 24129
N-hexadecyl-N'-[2-[[2-(hexadecylamino)-2-oxoacetyl]amino]ethyl]oxamide
CID 154464806
N-nonadecylacetamide
CID 54574805
1-butyl-3-octylurea
CID 17269600
N-pentadecylacetamide
CID 12009452
octylcarbamothioic S-acid
CID 25085683
N-nonylcarbamoyl chloride
CID 89287231
1-propyl-3-tridecylurea
CID 10934987
N-heptylcarbamoyl fluoride
CID 135303527
N-hydroxysulfanylhexan-1-amine
CID 89110477
N-tetradecylpentanamide
CID 87172595

Frequently Asked Questions

What is the IUPAC name of S-(ethylamino) N-hexylcarbamothioate?
The IUPAC name of S-(ethylamino) N-hexylcarbamothioate (CID 173301589) is S-(ethylamino) N-hexylcarbamothioate.
What is the SMILES notation for S-(ethylamino) N-hexylcarbamothioate?
The canonical SMILES for S-(ethylamino) N-hexylcarbamothioate is CCCCCCNC(=O)SNCC.
What is the InChIKey of S-(ethylamino) N-hexylcarbamothioate?
The InChIKey is YQCGHDLNQZUCBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20N2OS/c1-3-5-6-7-8-10-9(12)13-11-4-2/h11H,3-8H2,1-2H3,(H,10,12).
What are the key properties of S-(ethylamino) N-hexylcarbamothioate?
S-(ethylamino) N-hexylcarbamothioate has a molecular weight of 204.34 g/mol, XLogP of 2.53, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-(ethylamino) N-hexylcarbamothioate is sourced from PubChem (CID 173301589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).