9-[cyclopropyl(thiophen-2-ylmethyl)amino]nonane-1-thiol

C17H29NS2 — CID 105344206

IUPAC9-[cyclopropyl(thiophen-2-ylmethyl)amino]nonane-1-thiol
SMILESSCCCCCCCCCN(Cc1cccs1)C1CC1
InChIInChI=1S/C17H29NS2/c19-13-7-5-3-1-2-4-6-12-18(16-10-11-16)15-17-9-8-14-20-17/h8-9,14,16,19H,1-7,10-13,15H2
InChIKeyANDGCSKWBFPYQI-UHFFFAOYSA-N
MW311.56 g/mol
LogP5.37
Rot. Bonds12

About 9-[cyclopropyl(thiophen-2-ylmethyl)amino]nonane-1-thiol

9-[cyclopropyl(thiophen-2-ylmethyl)amino]nonane-1-thiol (PubChem CID 105344206) has the molecular formula C17H29NS2 and a molecular weight of 311.56 g/mol. Its IUPAC name is 9-[cyclopropyl(thiophen-2-ylmethyl)amino]nonane-1-thiol.

Molecular Properties

Compound Name9-[cyclopropyl(thiophen-2-ylmethyl)amino]nonane-1-thiol
PubChem CID105344206
Molecular FormulaC17H29NS2
Molecular Weight311.56 g/mol
Exact Mass311.17
IUPAC Name9-[cyclopropyl(thiophen-2-ylmethyl)amino]nonane-1-thiol
SMILESSCCCCCCCCCN(Cc1cccs1)C1CC1
InChIInChI=1S/C17H29NS2/c19-13-7-5-3-1-2-4-6-12-18(16-10-11-16)15-17-9-8-14-20-17/h8-9,14,16,19H,1-7,10-13,15H2
InChIKeyANDGCSKWBFPYQI-UHFFFAOYSA-N
XLogP5.37
TPSA3.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.56
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N'-cyclopropyl-N-ethyl-N'-(thiophen-2-ylmethyl)butane-1,4-diamine
CID 55069331
4-[cyclopropyl(thiophen-2-ylmethyl)amino]butanoic acid
CID 61448812
N'-cyclopropyl-N-propan-2-yl-N'-(thiophen-2-ylmethyl)propane-1,3-diamine
CID 61449280
N-but-3-ynyl-N-(thiophen-2-ylmethyl)cyclopropanamine
CID 63655817
1-[2-[cyclopropyl(thiophen-2-ylmethyl)amino]ethyl]cyclopentan-1-amine
CID 64677499
20-thiophen-2-ylicosane-1-thiol
CID 15444594
2-[2-[cyclopropyl(thiophen-2-ylmethyl)amino]ethyl]aniline
CID 62496584
1-[[cyclopropyl(thiophen-2-ylmethyl)amino]methyl]cyclopentan-1-amine
CID 54948428
N'-cyclopropyl-N-(3-methoxypropyl)-N'-(thiophen-2-ylmethyl)ethane-1,2-diamine
CID 62556546
N-(3,3-diethoxypropyl)-N-(thiophen-2-ylmethyl)cyclopropanamine
CID 55249177
1-[cyclopropyl(thiophen-2-ylmethyl)amino]propan-2-one
CID 62029716
(2R)-1-[cyclopropyl(thiophen-2-ylmethyl)amino]propan-2-ol
CID 106932763

Frequently Asked Questions

What is the IUPAC name of 9-[cyclopropyl(thiophen-2-ylmethyl)amino]nonane-1-thiol?
The IUPAC name of 9-[cyclopropyl(thiophen-2-ylmethyl)amino]nonane-1-thiol (CID 105344206) is 9-[cyclopropyl(thiophen-2-ylmethyl)amino]nonane-1-thiol.
What is the SMILES notation for 9-[cyclopropyl(thiophen-2-ylmethyl)amino]nonane-1-thiol?
The canonical SMILES for 9-[cyclopropyl(thiophen-2-ylmethyl)amino]nonane-1-thiol is SCCCCCCCCCN(Cc1cccs1)C1CC1.
What is the InChIKey of 9-[cyclopropyl(thiophen-2-ylmethyl)amino]nonane-1-thiol?
The InChIKey is ANDGCSKWBFPYQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29NS2/c19-13-7-5-3-1-2-4-6-12-18(16-10-11-16)15-17-9-8-14-20-17/h8-9,14,16,19H,1-7,10-13,15H2.
What are the key properties of 9-[cyclopropyl(thiophen-2-ylmethyl)amino]nonane-1-thiol?
9-[cyclopropyl(thiophen-2-ylmethyl)amino]nonane-1-thiol has a molecular weight of 311.56 g/mol, XLogP of 5.37, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[cyclopropyl(thiophen-2-ylmethyl)amino]nonane-1-thiol is sourced from PubChem (CID 105344206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).