2-aminoheptanethioamide

C7H16N2S — CID 54382864

IUPAC2-aminoheptanethioamide
SMILESCCCCCC(N)C(N)=S
InChIInChI=1S/C7H16N2S/c1-2-3-4-5-6(8)7(9)10/h6H,2-5,8H2,1H3,(H2,9,10)
InChIKeyGYXKBHOIRVPUBO-UHFFFAOYSA-N
MW160.29 g/mol
LogP1.18
Rot. Bonds5

About 2-aminoheptanethioamide

2-aminoheptanethioamide (PubChem CID 54382864) has the molecular formula C7H16N2S and a molecular weight of 160.29 g/mol. Its IUPAC name is 2-aminoheptanethioamide.

Molecular Properties

Compound Name2-aminoheptanethioamide
PubChem CID54382864
Molecular FormulaC7H16N2S
Molecular Weight160.29 g/mol
Exact Mass160.10
IUPAC Name2-aminoheptanethioamide
SMILESCCCCCC(N)C(N)=S
InChIInChI=1S/C7H16N2S/c1-2-3-4-5-6(8)7(9)10/h6H,2-5,8H2,1H3,(H2,9,10)
InChIKeyGYXKBHOIRVPUBO-UHFFFAOYSA-N
XLogP1.18
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.29
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

2-methylicosanethioamide
CID 23451986
2-aminododecanamide;hydrochloride
CID 14881390
2-carbamothioylheptanoic acid
CID 89373370
(2S)-2-aminopentacosanoic acid
CID 158815459
3-aminooctan-2-one;hydrochloride
CID 13478908
2-aminotetracosanoic acid
CID 88730229
(2S)-2-aminododecanoic acid
CID 10560640
2-acetyloctanethioamide
CID 141048820
2-aminohexadecanoic acid;azane
CID 175267671
(4S)-4-amino-2-methylnonan-3-one
CID 89254495
pentacosan-7-amine
CID 88938409
nonapentacontan-30-amine
CID 118952570

Frequently Asked Questions

What is the IUPAC name of 2-aminoheptanethioamide?
The IUPAC name of 2-aminoheptanethioamide (CID 54382864) is 2-aminoheptanethioamide.
What is the SMILES notation for 2-aminoheptanethioamide?
The canonical SMILES for 2-aminoheptanethioamide is CCCCCC(N)C(N)=S.
What is the InChIKey of 2-aminoheptanethioamide?
The InChIKey is GYXKBHOIRVPUBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16N2S/c1-2-3-4-5-6(8)7(9)10/h6H,2-5,8H2,1H3,(H2,9,10).
What are the key properties of 2-aminoheptanethioamide?
2-aminoheptanethioamide has a molecular weight of 160.29 g/mol, XLogP of 1.18, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminoheptanethioamide is sourced from PubChem (CID 54382864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).