(E)-N-[(hexanoylamino)carbamothioyl]-3-naphthalen-1-ylprop-2-enamide

C20H23N3O2S — CID 6235314

IUPAC(E)-N-[(hexanoylamino)carbamothioyl]-3-naphthalen-1-ylprop-2-enamide
SMILESCCCCCC(=O)NNC(=S)NC(=O)/C=C/c1cccc2ccccc12
InChIInChI=1S/C20H23N3O2S/c1-2-3-4-12-19(25)22-23-20(26)21-18(24)14-13-16-10-7-9-15-8-5-6-11-17(15)16/h5-11,13-14H,2-4,12H2,1H3,(H,22,25)(H2,21,23,24,26)/b14-13+
InChIKeyZMOAUMFRGLELCP-BUHFOSPRSA-N
MW369.49 g/mol
LogP3.46
Rot. Bonds6

About (E)-N-[(hexanoylamino)carbamothioyl]-3-naphthalen-1-ylprop-2-enamide

(E)-N-[(hexanoylamino)carbamothioyl]-3-naphthalen-1-ylprop-2-enamide (PubChem CID 6235314) has the molecular formula C20H23N3O2S and a molecular weight of 369.49 g/mol. Its IUPAC name is (E)-N-[(hexanoylamino)carbamothioyl]-3-naphthalen-1-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(hexanoylamino)carbamothioyl]-3-naphthalen-1-ylprop-2-enamide
PubChem CID6235314
Molecular FormulaC20H23N3O2S
Molecular Weight369.49 g/mol
Exact Mass369.15
IUPAC Name(E)-N-[(hexanoylamino)carbamothioyl]-3-naphthalen-1-ylprop-2-enamide
SMILESCCCCCC(=O)NNC(=S)NC(=O)/C=C/c1cccc2ccccc12
InChIInChI=1S/C20H23N3O2S/c1-2-3-4-12-19(25)22-23-20(26)21-18(24)14-13-16-10-7-9-15-8-5-6-11-17(15)16/h5-11,13-14H,2-4,12H2,1H3,(H,22,25)(H2,21,23,24,26)/b14-13+
InChIKeyZMOAUMFRGLELCP-BUHFOSPRSA-N
XLogP3.46
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.49
LogP ≤ 53.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(E)-N-[[[2-(4-ethylphenoxy)acetyl]amino]carbamothioyl]-3-naphthalen-1-ylprop-2-enamide
CID 6129417
N-[[(2-bromobenzoyl)amino]carbamothioyl]-3-naphthalen-1-ylprop-2-enamide
CID 4925072
3-naphthalen-1-yl-N-[[[2-(2-phenylphenoxy)acetyl]amino]carbamothioyl]prop-2-enamide
CID 3514149
(E)-3-(2-methoxyphenyl)-N-[[(2-naphthalen-1-ylacetyl)amino]carbamothioyl]prop-2-enamide
CID 6279686
(E)-3-naphthalen-1-yl-N-[(2-naphthalen-2-yloxypropanoylamino)carbamothioyl]prop-2-enamide
CID 6234730
(E)-N-(cyclopentylcarbamothioyl)-3-naphthalen-1-ylprop-2-enamide
CID 6231325
N-(cyclopentylcarbamothioyl)-3-naphthalen-1-ylprop-2-enamide
CID 4922308
N-benzyl-4-[2-[(Z)-3-naphthalen-1-ylprop-2-enoyl]hydrazinyl]-4-oxobutanamide
CID 92962067
N-[(2,3-dimethylphenyl)carbamothioyl]-3-naphthalen-1-ylprop-2-enamide
CID 3576339
3-(3,4-dimethoxyphenyl)-N-[(hexanoylamino)carbamothioyl]prop-2-enamide
CID 4955649
(E)-N-[[4-(dipropylsulfamoyl)phenyl]carbamothioyl]-3-naphthalen-1-ylprop-2-enamide
CID 6233403
N-methyl-3-[4-[[(E)-3-naphthalen-1-ylprop-2-enoyl]carbamothioylamino]phenyl]propanamide
CID 54780923

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(hexanoylamino)carbamothioyl]-3-naphthalen-1-ylprop-2-enamide?
The IUPAC name of (E)-N-[(hexanoylamino)carbamothioyl]-3-naphthalen-1-ylprop-2-enamide (CID 6235314) is (E)-N-[(hexanoylamino)carbamothioyl]-3-naphthalen-1-ylprop-2-enamide.
What is the SMILES notation for (E)-N-[(hexanoylamino)carbamothioyl]-3-naphthalen-1-ylprop-2-enamide?
The canonical SMILES for (E)-N-[(hexanoylamino)carbamothioyl]-3-naphthalen-1-ylprop-2-enamide is CCCCCC(=O)NNC(=S)NC(=O)/C=C/c1cccc2ccccc12.
What is the InChIKey of (E)-N-[(hexanoylamino)carbamothioyl]-3-naphthalen-1-ylprop-2-enamide?
The InChIKey is ZMOAUMFRGLELCP-BUHFOSPRSA-N. The full InChI is InChI=1S/C20H23N3O2S/c1-2-3-4-12-19(25)22-23-20(26)21-18(24)14-13-16-10-7-9-15-8-5-6-11-17(15)16/h5-11,13-14H,2-4,12H2,1H3,(H,22,25)(H2,21,23,24,26)/b14-13+.
What are the key properties of (E)-N-[(hexanoylamino)carbamothioyl]-3-naphthalen-1-ylprop-2-enamide?
(E)-N-[(hexanoylamino)carbamothioyl]-3-naphthalen-1-ylprop-2-enamide has a molecular weight of 369.49 g/mol, XLogP of 3.46, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(hexanoylamino)carbamothioyl]-3-naphthalen-1-ylprop-2-enamide is sourced from PubChem (CID 6235314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).