N-butylheptanethioamide

C11H23NS — CID 88529052

IUPACN-butylheptanethioamide
SMILESCCCCCCC(=S)NCCCC
InChIInChI=1S/C11H23NS/c1-3-5-7-8-9-11(13)12-10-6-4-2/h3-10H2,1-2H3,(H,12,13)
InChIKeyJBGDYQOKRXTXNQ-UHFFFAOYSA-N
MW201.38 g/mol
LogP3.67
Rot. Bonds8

About N-butylheptanethioamide

N-butylheptanethioamide (PubChem CID 88529052) has the molecular formula C11H23NS and a molecular weight of 201.38 g/mol. Its IUPAC name is N-butylheptanethioamide.

Molecular Properties

Compound NameN-butylheptanethioamide
PubChem CID88529052
Molecular FormulaC11H23NS
Molecular Weight201.38 g/mol
Exact Mass201.16
IUPAC NameN-butylheptanethioamide
SMILESCCCCCCC(=S)NCCCC
InChIInChI=1S/C11H23NS/c1-3-5-7-8-9-11(13)12-10-6-4-2/h3-10H2,1-2H3,(H,12,13)
InChIKeyJBGDYQOKRXTXNQ-UHFFFAOYSA-N
XLogP3.67
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.38
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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

N,N'-didodecylheptanedithioamide
CID 23451988
1-butyl-3-heptylthiourea
CID 19650868
N-prop-2-ynyloctanethioamide
CID 169094147
N-hydroxyhexanethioamide
CID 15073587
tetrakis(N-hexylcarbamodithioate);molybdenum(4+)
CID 157134437
N-butyl-3-(butylamino)-3-sulfanylidenepropanamide
CID 121220053
1-hexyl-3-(hexylcarbamothioylamino)thiourea
CID 71356977
N-butylhept-1-en-2-amine
CID 170620308
tridecane-7-thione
CID 13433382
tricosane-12-thione
CID 175705265
octadecane-9,10-dithione
CID 118647989
1-butyl-3-(butylcarbamothioylamino)thiourea
CID 5386096

Frequently Asked Questions

What is the IUPAC name of N-butylheptanethioamide?
The IUPAC name of N-butylheptanethioamide (CID 88529052) is N-butylheptanethioamide.
What is the SMILES notation for N-butylheptanethioamide?
The canonical SMILES for N-butylheptanethioamide is CCCCCCC(=S)NCCCC.
What is the InChIKey of N-butylheptanethioamide?
The InChIKey is JBGDYQOKRXTXNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23NS/c1-3-5-7-8-9-11(13)12-10-6-4-2/h3-10H2,1-2H3,(H,12,13).
What are the key properties of N-butylheptanethioamide?
N-butylheptanethioamide has a molecular weight of 201.38 g/mol, XLogP of 3.67, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-butylheptanethioamide is sourced from PubChem (CID 88529052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).