(E)-N-[[4-(dipropylsulfamoyl)phenyl]carbamothioyl]-3-naphthalen-1-ylprop-2-enamide

C26H29N3O3S2 — CID 6233403

IUPAC(E)-N-[[4-(dipropylsulfamoyl)phenyl]carbamothioyl]-3-naphthalen-1-ylprop-2-enamide
SMILESCCCN(CCC)S(=O)(=O)c1ccc(NC(=S)NC(=O)/C=C/c2cccc3ccccc23)cc1
InChIInChI=1S/C26H29N3O3S2/c1-3-18-29(19-4-2)34(31,32)23-15-13-22(14-16-23)27-26(33)28-25(30)17-12-21-10-7-9-20-8-5-6-11-24(20)21/h5-17H,3-4,18-19H2,1-2H3,(H2,27,28,30,33)/b17-12+
InChIKeyYULRHGFBUCASRQ-SFQUDFHCSA-N
MW495.67 g/mol
LogP5.18
Rot. Bonds9

About (E)-N-[[4-(dipropylsulfamoyl)phenyl]carbamothioyl]-3-naphthalen-1-ylprop-2-enamide

(E)-N-[[4-(dipropylsulfamoyl)phenyl]carbamothioyl]-3-naphthalen-1-ylprop-2-enamide (PubChem CID 6233403) has the molecular formula C26H29N3O3S2 and a molecular weight of 495.67 g/mol. Its IUPAC name is (E)-N-[[4-(dipropylsulfamoyl)phenyl]carbamothioyl]-3-naphthalen-1-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[[4-(dipropylsulfamoyl)phenyl]carbamothioyl]-3-naphthalen-1-ylprop-2-enamide
PubChem CID6233403
Molecular FormulaC26H29N3O3S2
Molecular Weight495.67 g/mol
Exact Mass495.17
IUPAC Name(E)-N-[[4-(dipropylsulfamoyl)phenyl]carbamothioyl]-3-naphthalen-1-ylprop-2-enamide
SMILESCCCN(CCC)S(=O)(=O)c1ccc(NC(=S)NC(=O)/C=C/c2cccc3ccccc23)cc1
InChIInChI=1S/C26H29N3O3S2/c1-3-18-29(19-4-2)34(31,32)23-15-13-22(14-16-23)27-26(33)28-25(30)17-12-21-10-7-9-20-8-5-6-11-24(20)21/h5-17H,3-4,18-19H2,1-2H3,(H2,27,28,30,33)/b17-12+
InChIKeyYULRHGFBUCASRQ-SFQUDFHCSA-N
XLogP5.18
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.67
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(E)-N-[4-(dipropylsulfamoyl)phenyl]-3-(2-methoxyphenyl)prop-2-enamide
CID 6233289
(E)-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]-3-naphthalen-1-ylprop-2-enamide
CID 6211802
methyl 4-[[(E)-3-naphthalen-1-ylprop-2-enoyl]carbamothioylamino]benzoate
CID 6122361
N-[[4-(cyclohexylsulfamoyl)phenyl]carbamothioyl]-3-naphthalen-1-ylprop-2-enamide
CID 3314402
N-methyl-3-[4-[[(E)-3-naphthalen-1-ylprop-2-enoyl]carbamothioylamino]phenyl]propanamide
CID 54780923
N-[[4-(dipropylsulfamoyl)phenyl]carbamothioyl]hexanamide
CID 4954088
(E)-N-[[4-(2-methylpropoxy)phenyl]carbamothioyl]-3-naphthalen-1-ylprop-2-enamide
CID 6234757
N,N-diethyl-3-[[(E)-3-naphthalen-1-ylprop-2-enoyl]carbamothioylamino]benzamide
CID 17194962
N-[[4-(3-methylbutoxy)phenyl]carbamothioyl]-3-naphthalen-1-ylprop-2-enamide
CID 4949998
(E)-N-[(4-methyl-3-nitrophenyl)carbamothioyl]-3-naphthalen-1-ylprop-2-enamide
CID 6234792
(E)-N-[4-(dipropylsulfamoyl)phenyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 6259894
4-[[(E)-3-naphthalen-1-ylprop-2-enoyl]carbamothioylamino]-N-(1-phenylethyl)benzamide
CID 43888019

Frequently Asked Questions

What is the IUPAC name of (E)-N-[[4-(dipropylsulfamoyl)phenyl]carbamothioyl]-3-naphthalen-1-ylprop-2-enamide?
The IUPAC name of (E)-N-[[4-(dipropylsulfamoyl)phenyl]carbamothioyl]-3-naphthalen-1-ylprop-2-enamide (CID 6233403) is (E)-N-[[4-(dipropylsulfamoyl)phenyl]carbamothioyl]-3-naphthalen-1-ylprop-2-enamide.
What is the SMILES notation for (E)-N-[[4-(dipropylsulfamoyl)phenyl]carbamothioyl]-3-naphthalen-1-ylprop-2-enamide?
The canonical SMILES for (E)-N-[[4-(dipropylsulfamoyl)phenyl]carbamothioyl]-3-naphthalen-1-ylprop-2-enamide is CCCN(CCC)S(=O)(=O)c1ccc(NC(=S)NC(=O)/C=C/c2cccc3ccccc23)cc1.
What is the InChIKey of (E)-N-[[4-(dipropylsulfamoyl)phenyl]carbamothioyl]-3-naphthalen-1-ylprop-2-enamide?
The InChIKey is YULRHGFBUCASRQ-SFQUDFHCSA-N. The full InChI is InChI=1S/C26H29N3O3S2/c1-3-18-29(19-4-2)34(31,32)23-15-13-22(14-16-23)27-26(33)28-25(30)17-12-21-10-7-9-20-8-5-6-11-24(20)21/h5-17H,3-4,18-19H2,1-2H3,(H2,27,28,30,33)/b17-12+.
What are the key properties of (E)-N-[[4-(dipropylsulfamoyl)phenyl]carbamothioyl]-3-naphthalen-1-ylprop-2-enamide?
(E)-N-[[4-(dipropylsulfamoyl)phenyl]carbamothioyl]-3-naphthalen-1-ylprop-2-enamide has a molecular weight of 495.67 g/mol, XLogP of 5.18, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[[4-(dipropylsulfamoyl)phenyl]carbamothioyl]-3-naphthalen-1-ylprop-2-enamide is sourced from PubChem (CID 6233403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).