(E)-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)carbamothioyl]-3-(4-propan-2-ylphenyl)prop-2-enamide

C24H26N4OS — CID 1299885

IUPAC(E)-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)carbamothioyl]-3-(4-propan-2-ylphenyl)prop-2-enamide
SMILESCc1nn(-c2ccccc2)c(C)c1NC(=S)NC(=O)/C=C/c1ccc(C(C)C)cc1
InChIInChI=1S/C24H26N4OS/c1-16(2)20-13-10-19(11-14-20)12-15-22(29)25-24(30)26-23-17(3)27-28(18(23)4)21-8-6-5-7-9-21/h5-16H,1-4H3,(H2,25,26,29,30)/b15-12+
InChIKeyJRWYZYQRKHOZNP-NTCAYCPXSA-N
MW418.57 g/mol
LogP5.14
Rot. Bonds5

About (E)-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)carbamothioyl]-3-(4-propan-2-ylphenyl)prop-2-enamide

(E)-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)carbamothioyl]-3-(4-propan-2-ylphenyl)prop-2-enamide (PubChem CID 1299885) has the molecular formula C24H26N4OS and a molecular weight of 418.57 g/mol. Its IUPAC name is (E)-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)carbamothioyl]-3-(4-propan-2-ylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)carbamothioyl]-3-(4-propan-2-ylphenyl)prop-2-enamide
PubChem CID1299885
Molecular FormulaC24H26N4OS
Molecular Weight418.57 g/mol
Exact Mass418.18
IUPAC Name(E)-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)carbamothioyl]-3-(4-propan-2-ylphenyl)prop-2-enamide
SMILESCc1nn(-c2ccccc2)c(C)c1NC(=S)NC(=O)/C=C/c1ccc(C(C)C)cc1
InChIInChI=1S/C24H26N4OS/c1-16(2)20-13-10-19(11-14-20)12-15-22(29)25-24(30)26-23-17(3)27-28(18(23)4)21-8-6-5-7-9-21/h5-16H,1-4H3,(H2,25,26,29,30)/b15-12+
InChIKeyJRWYZYQRKHOZNP-NTCAYCPXSA-N
XLogP5.14
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.57
LogP ≤ 55.14
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-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-(4-ethoxyphenyl)prop-2-enamide
CID 18227803
(E)-N-[(2-methylquinolin-5-yl)carbamothioyl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 17099142
[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] (E)-3-phenylprop-2-enoate
CID 7860706
3,5-dibromo-2-[3-(4-propan-2-ylphenyl)prop-2-enoylcarbamothioylamino]benzoic acid
CID 3271837
(E)-N-(morpholin-4-ylcarbamothioyl)-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 840359
(E)-N-[(4-methoxyphenyl)carbamothioyl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 45006533
2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetamide
CID 9334963
(E)-N-[[4-(4-methylpiperidin-1-yl)phenyl]carbamothioyl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 22777662
(E)-3-(4-propan-2-ylphenyl)-N-[(1-propyltetrazol-5-yl)carbamothioyl]prop-2-enamide
CID 6384588
(E)-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-(3-methoxy-4-propoxyphenyl)prop-2-enamide
CID 16575221
2-chloro-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)propanamide
CID 47002122
[(1R)-1-(4-chlorophenyl)ethyl]-[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl]azanium
CID 9334966

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)carbamothioyl]-3-(4-propan-2-ylphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)carbamothioyl]-3-(4-propan-2-ylphenyl)prop-2-enamide (CID 1299885) is (E)-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)carbamothioyl]-3-(4-propan-2-ylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)carbamothioyl]-3-(4-propan-2-ylphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)carbamothioyl]-3-(4-propan-2-ylphenyl)prop-2-enamide is Cc1nn(-c2ccccc2)c(C)c1NC(=S)NC(=O)/C=C/c1ccc(C(C)C)cc1.
What is the InChIKey of (E)-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)carbamothioyl]-3-(4-propan-2-ylphenyl)prop-2-enamide?
The InChIKey is JRWYZYQRKHOZNP-NTCAYCPXSA-N. The full InChI is InChI=1S/C24H26N4OS/c1-16(2)20-13-10-19(11-14-20)12-15-22(29)25-24(30)26-23-17(3)27-28(18(23)4)21-8-6-5-7-9-21/h5-16H,1-4H3,(H2,25,26,29,30)/b15-12+.
What are the key properties of (E)-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)carbamothioyl]-3-(4-propan-2-ylphenyl)prop-2-enamide?
(E)-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)carbamothioyl]-3-(4-propan-2-ylphenyl)prop-2-enamide has a molecular weight of 418.57 g/mol, XLogP of 5.14, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)carbamothioyl]-3-(4-propan-2-ylphenyl)prop-2-enamide is sourced from PubChem (CID 1299885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).