N-prop-2-ynyl-2-(thian-2-ylmethylamino)propanamide

C12H20N2OS — CID 80600231

IUPACN-prop-2-ynyl-2-(thian-2-ylmethylamino)propanamide
SMILESC#CCNC(=O)C(C)NCC1CCCCS1
InChIInChI=1S/C12H20N2OS/c1-3-7-13-12(15)10(2)14-9-11-6-4-5-8-16-11/h1,10-11,14H,4-9H2,2H3,(H,13,15)
InChIKeyHUURHKIPWVYVJP-UHFFFAOYSA-N
MW240.37 g/mol
LogP1.00
Rot. Bonds5

About N-prop-2-ynyl-2-(thian-2-ylmethylamino)propanamide

N-prop-2-ynyl-2-(thian-2-ylmethylamino)propanamide (PubChem CID 80600231) has the molecular formula C12H20N2OS and a molecular weight of 240.37 g/mol. Its IUPAC name is N-prop-2-ynyl-2-(thian-2-ylmethylamino)propanamide.

Molecular Properties

Compound NameN-prop-2-ynyl-2-(thian-2-ylmethylamino)propanamide
PubChem CID80600231
Molecular FormulaC12H20N2OS
Molecular Weight240.37 g/mol
Exact Mass240.13
IUPAC NameN-prop-2-ynyl-2-(thian-2-ylmethylamino)propanamide
SMILESC#CCNC(=O)C(C)NCC1CCCCS1
InChIInChI=1S/C12H20N2OS/c1-3-7-13-12(15)10(2)14-9-11-6-4-5-8-16-11/h1,10-11,14H,4-9H2,2H3,(H,13,15)
InChIKeyHUURHKIPWVYVJP-UHFFFAOYSA-N
XLogP1.00
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.37
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-cyclopropyl-2-(thian-2-ylmethylamino)propanamide
CID 80599814
2-(prop-2-ynylamino)-N-(thian-2-ylmethyl)acetamide
CID 80600284
2-[[(1S)-1-cyclopentylethyl]amino]-N-prop-2-ynylpropanamide
CID 81395795
2-[[(1R)-1-cyclopentylethyl]amino]-N-prop-2-ynylpropanamide
CID 81388842
2-(propan-2-ylamino)-N-(thian-2-ylmethyl)acetamide
CID 80600978
2-[(1-methylpyrrolidin-3-yl)methylamino]-N-prop-2-ynylpropanamide
CID 60855261
3-(thian-2-ylmethylamino)butan-2-ol
CID 80600593
methyl 2-methyl-3-(thian-2-ylmethylamino)butanoate
CID 80600200
1-cyclopropyl-N-(thian-2-ylmethyl)propan-2-amine
CID 104537124
2-oxo-2-(thian-2-ylmethylamino)acetic acid
CID 80613174
1-cyclopentyl-N-(thiolan-2-ylmethyl)ethanamine
CID 80584262
2-[(1-ethylpyrrolidin-3-yl)methylamino]-N-prop-2-ynylpropanamide
CID 54927399

Frequently Asked Questions

What is the IUPAC name of N-prop-2-ynyl-2-(thian-2-ylmethylamino)propanamide?
The IUPAC name of N-prop-2-ynyl-2-(thian-2-ylmethylamino)propanamide (CID 80600231) is N-prop-2-ynyl-2-(thian-2-ylmethylamino)propanamide.
What is the SMILES notation for N-prop-2-ynyl-2-(thian-2-ylmethylamino)propanamide?
The canonical SMILES for N-prop-2-ynyl-2-(thian-2-ylmethylamino)propanamide is C#CCNC(=O)C(C)NCC1CCCCS1.
What is the InChIKey of N-prop-2-ynyl-2-(thian-2-ylmethylamino)propanamide?
The InChIKey is HUURHKIPWVYVJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2OS/c1-3-7-13-12(15)10(2)14-9-11-6-4-5-8-16-11/h1,10-11,14H,4-9H2,2H3,(H,13,15).
What are the key properties of N-prop-2-ynyl-2-(thian-2-ylmethylamino)propanamide?
N-prop-2-ynyl-2-(thian-2-ylmethylamino)propanamide has a molecular weight of 240.37 g/mol, XLogP of 1.00, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-prop-2-ynyl-2-(thian-2-ylmethylamino)propanamide is sourced from PubChem (CID 80600231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).