N-methylprop-2-en-1-amine;N-[[2-[(1-naphthalen-2-ylcyclopropyl)carbamothioyl]phenyl]methyl]acetamide

C27H31N3OS — CID 171822545

IUPACN-methylprop-2-en-1-amine;N-[[2-[(1-naphthalen-2-ylcyclopropyl)carbamothioyl]phenyl]methyl]acetamide
SMILESC=CCNC.CC(=O)NCc1ccccc1C(=S)NC1(c2ccc3ccccc3c2)CC1
InChIInChI=1S/C23H22N2OS.C4H9N/c1-16(26)24-15-19-8-4-5-9-21(19)22(27)25-23(12-13-23)20-11-10-17-6-2-3-7-18(17)14-20;1-3-4-5-2/h2-11,14H,12-13,15H2,1H3,(H,24,26)(H,25,27);3,5H,1,4H2,2H3
InChIKeyIIHDDUZYLQFGCH-UHFFFAOYSA-N
MW445.63 g/mol
LogP4.82
Rot. Bonds7

About N-methylprop-2-en-1-amine;N-[[2-[(1-naphthalen-2-ylcyclopropyl)carbamothioyl]phenyl]methyl]acetamide

N-methylprop-2-en-1-amine;N-[[2-[(1-naphthalen-2-ylcyclopropyl)carbamothioyl]phenyl]methyl]acetamide (PubChem CID 171822545) has the molecular formula C27H31N3OS and a molecular weight of 445.63 g/mol. Its IUPAC name is N-methylprop-2-en-1-amine;N-[[2-[(1-naphthalen-2-ylcyclopropyl)carbamothioyl]phenyl]methyl]acetamide.

Molecular Properties

Compound NameN-methylprop-2-en-1-amine;N-[[2-[(1-naphthalen-2-ylcyclopropyl)carbamothioyl]phenyl]methyl]acetamide
PubChem CID171822545
Molecular FormulaC27H31N3OS
Molecular Weight445.63 g/mol
Exact Mass445.22
IUPAC NameN-methylprop-2-en-1-amine;N-[[2-[(1-naphthalen-2-ylcyclopropyl)carbamothioyl]phenyl]methyl]acetamide
SMILESC=CCNC.CC(=O)NCc1ccccc1C(=S)NC1(c2ccc3ccccc3c2)CC1
InChIInChI=1S/C23H22N2OS.C4H9N/c1-16(26)24-15-19-8-4-5-9-21(19)22(27)25-23(12-13-23)20-11-10-17-6-2-3-7-18(17)14-20;1-3-4-5-2/h2-11,14H,12-13,15H2,1H3,(H,24,26)(H,25,27);3,5H,1,4H2,2H3
InChIKeyIIHDDUZYLQFGCH-UHFFFAOYSA-N
XLogP4.82
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.63
LogP ≤ 54.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-naphthalen-2-yloxy-N-prop-2-enylpropanamide
CID 12873693
N-[[2-[[1-[3-[(Z,3E)-1-amino-3-(1-fluoroethylimino)prop-1-en-2-yl]naphthalen-1-yl]cyclopropyl]carbamothioyl]phenyl]methyl]-2-oxoacetamide;2-(methylamino)acetonitrile
CID 171822362
N-[2-(prop-2-enylcarbamoyl)phenyl]naphthalene-2-carboxamide
CID 9245587
benzene-1,3-dicarboxylic acid;N-methyl-1-naphthalen-2-ylcyclohexan-1-amine
CID 174575958
2-[2-(methylamino)ethyl]-N-prop-2-enylbenzamide
CID 104547357
1-[1-(3,4-dimethoxyphenyl)cyclopropyl]-3-[(2-fluorophenyl)methyl]urea
CID 113215777
N-[[8-(hydroxymethyl)naphthalen-1-yl]methyl]acetamide
CID 59694936
naphthalen-2-yl N-prop-2-enylcarbamate
CID 71396312
ethane;N-[(2-ethylphenyl)methyl]acetamide
CID 142489172
N-(cyanomethyl)-N'-[[2-[[1-[3-[(1E)-1-(methylamino)buta-1,3-dien-2-yl]naphthalen-1-yl]cyclopropyl]carbamoyl]phenyl]methyl]oxamide;methanethiol
CID 171821755
2-naphthalen-1-yl-N-prop-2-enylacetamide
CID 60636686
2-[2-oxo-2-(prop-2-enylamino)ethyl]benzoic acid
CID 115923567

Frequently Asked Questions

What is the IUPAC name of N-methylprop-2-en-1-amine;N-[[2-[(1-naphthalen-2-ylcyclopropyl)carbamothioyl]phenyl]methyl]acetamide?
The IUPAC name of N-methylprop-2-en-1-amine;N-[[2-[(1-naphthalen-2-ylcyclopropyl)carbamothioyl]phenyl]methyl]acetamide (CID 171822545) is N-methylprop-2-en-1-amine;N-[[2-[(1-naphthalen-2-ylcyclopropyl)carbamothioyl]phenyl]methyl]acetamide.
What is the SMILES notation for N-methylprop-2-en-1-amine;N-[[2-[(1-naphthalen-2-ylcyclopropyl)carbamothioyl]phenyl]methyl]acetamide?
The canonical SMILES for N-methylprop-2-en-1-amine;N-[[2-[(1-naphthalen-2-ylcyclopropyl)carbamothioyl]phenyl]methyl]acetamide is C=CCNC.CC(=O)NCc1ccccc1C(=S)NC1(c2ccc3ccccc3c2)CC1.
What is the InChIKey of N-methylprop-2-en-1-amine;N-[[2-[(1-naphthalen-2-ylcyclopropyl)carbamothioyl]phenyl]methyl]acetamide?
The InChIKey is IIHDDUZYLQFGCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2OS.C4H9N/c1-16(26)24-15-19-8-4-5-9-21(19)22(27)25-23(12-13-23)20-11-10-17-6-2-3-7-18(17)14-20;1-3-4-5-2/h2-11,14H,12-13,15H2,1H3,(H,24,26)(H,25,27);3,5H,1,4H2,2H3.
What are the key properties of N-methylprop-2-en-1-amine;N-[[2-[(1-naphthalen-2-ylcyclopropyl)carbamothioyl]phenyl]methyl]acetamide?
N-methylprop-2-en-1-amine;N-[[2-[(1-naphthalen-2-ylcyclopropyl)carbamothioyl]phenyl]methyl]acetamide has a molecular weight of 445.63 g/mol, XLogP of 4.82, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methylprop-2-en-1-amine;N-[[2-[(1-naphthalen-2-ylcyclopropyl)carbamothioyl]phenyl]methyl]acetamide is sourced from PubChem (CID 171822545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).