methylaminomethanethiol;2-(2-pentylhydrazinyl)-N-pyren-1-ylacetamide

C25H32N4OS — CID 175198526

IUPACmethylaminomethanethiol;2-(2-pentylhydrazinyl)-N-pyren-1-ylacetamide
SMILESCCCCCNNCC(=O)Nc1ccc2ccc3cccc4ccc1c2c34.CNCS
InChIInChI=1S/C23H25N3O.C2H7NS/c1-2-3-4-14-24-25-15-21(27)26-20-13-11-18-9-8-16-6-5-7-17-10-12-19(20)23(18)22(16)17;1-3-2-4/h5-13,24-25H,2-4,14-15H2,1H3,(H,26,27);3-4H,2H2,1H3
InChIKeyZQDPZVCMYCPQLN-UHFFFAOYSA-N
MW436.63 g/mol
LogP4.90
Rot. Bonds9

About methylaminomethanethiol;2-(2-pentylhydrazinyl)-N-pyren-1-ylacetamide

methylaminomethanethiol;2-(2-pentylhydrazinyl)-N-pyren-1-ylacetamide (PubChem CID 175198526) has the molecular formula C25H32N4OS and a molecular weight of 436.63 g/mol. Its IUPAC name is methylaminomethanethiol;2-(2-pentylhydrazinyl)-N-pyren-1-ylacetamide.

Molecular Properties

Compound Namemethylaminomethanethiol;2-(2-pentylhydrazinyl)-N-pyren-1-ylacetamide
PubChem CID175198526
Molecular FormulaC25H32N4OS
Molecular Weight436.63 g/mol
Exact Mass436.23
IUPAC Namemethylaminomethanethiol;2-(2-pentylhydrazinyl)-N-pyren-1-ylacetamide
SMILESCCCCCNNCC(=O)Nc1ccc2ccc3cccc4ccc1c2c34.CNCS
InChIInChI=1S/C23H25N3O.C2H7NS/c1-2-3-4-14-24-25-15-21(27)26-20-13-11-18-9-8-16-6-5-7-17-10-12-19(20)23(18)22(16)17;1-3-2-4/h5-13,24-25H,2-4,14-15H2,1H3,(H,26,27);3-4H,2H2,1H3
InChIKeyZQDPZVCMYCPQLN-UHFFFAOYSA-N
XLogP4.90
TPSA65.19 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.63
LogP ≤ 54.90
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-octadecyl-3-pyren-1-ylurea
CID 23346897
(Z)-N-pyren-1-yloctadec-9-enamide
CID 20836180
N-hexylpyrene-1-carboxamide
CID 15111775
3,4,5-trihexoxy-N-pyren-1-ylbenzamide
CID 102104907
4-pyren-1-yl-N-tetradecylbutanamide
CID 100986528
N-(4-pyren-1-ylbutyl)hexanamide
CID 173264566
N-propyl-2-pyren-1-ylacetamide
CID 139212800
N-(pyren-1-ylmethyl)hexanamide
CID 146294504
N-naphthalen-1-yldodecanamide
CID 588517
(2S)-4-butoxy-4-oxo-2-(pyren-1-ylamino)butanoic acid
CID 174980676
N-benzo[h]quinolin-4-ylpentanamide
CID 46307999
N-(2,3-dimethylphenyl)-2-(hexadecylamino)acetamide
CID 54808961

Frequently Asked Questions

What is the IUPAC name of methylaminomethanethiol;2-(2-pentylhydrazinyl)-N-pyren-1-ylacetamide?
The IUPAC name of methylaminomethanethiol;2-(2-pentylhydrazinyl)-N-pyren-1-ylacetamide (CID 175198526) is methylaminomethanethiol;2-(2-pentylhydrazinyl)-N-pyren-1-ylacetamide.
What is the SMILES notation for methylaminomethanethiol;2-(2-pentylhydrazinyl)-N-pyren-1-ylacetamide?
The canonical SMILES for methylaminomethanethiol;2-(2-pentylhydrazinyl)-N-pyren-1-ylacetamide is CCCCCNNCC(=O)Nc1ccc2ccc3cccc4ccc1c2c34.CNCS.
What is the InChIKey of methylaminomethanethiol;2-(2-pentylhydrazinyl)-N-pyren-1-ylacetamide?
The InChIKey is ZQDPZVCMYCPQLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O.C2H7NS/c1-2-3-4-14-24-25-15-21(27)26-20-13-11-18-9-8-16-6-5-7-17-10-12-19(20)23(18)22(16)17;1-3-2-4/h5-13,24-25H,2-4,14-15H2,1H3,(H,26,27);3-4H,2H2,1H3.
What are the key properties of methylaminomethanethiol;2-(2-pentylhydrazinyl)-N-pyren-1-ylacetamide?
methylaminomethanethiol;2-(2-pentylhydrazinyl)-N-pyren-1-ylacetamide has a molecular weight of 436.63 g/mol, XLogP of 4.90, 9 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methylaminomethanethiol;2-(2-pentylhydrazinyl)-N-pyren-1-ylacetamide is sourced from PubChem (CID 175198526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).