4-tert-butyl-N-[4-[[(E)-3-(5-phenylfuran-2-yl)prop-2-enoyl]carbamothioylamino]phenyl]benzamide

C31H29N3O3S — CID 17274324

IUPAC4-tert-butyl-N-[4-[[(E)-3-(5-phenylfuran-2-yl)prop-2-enoyl]carbamothioylamino]phenyl]benzamide
SMILESCC(C)(C)c1ccc(C(=O)Nc2ccc(NC(=S)NC(=O)/C=C/c3ccc(-c4ccccc4)o3)cc2)cc1
InChIInChI=1S/C31H29N3O3S/c1-31(2,3)23-11-9-22(10-12-23)29(36)32-24-13-15-25(16-14-24)33-30(38)34-28(35)20-18-26-17-19-27(37-26)21-7-5-4-6-8-21/h4-20H,1-3H3,(H,32,36)(H2,33,34,35,38)/b20-18+
InChIKeyRKBVIDRSRLSSMD-CZIZESTLSA-N
MW523.66 g/mol
LogP7.02
Rot. Bonds6

About 4-tert-butyl-N-[4-[[(E)-3-(5-phenylfuran-2-yl)prop-2-enoyl]carbamothioylamino]phenyl]benzamide

4-tert-butyl-N-[4-[[(E)-3-(5-phenylfuran-2-yl)prop-2-enoyl]carbamothioylamino]phenyl]benzamide (PubChem CID 17274324) has the molecular formula C31H29N3O3S and a molecular weight of 523.66 g/mol. Its IUPAC name is 4-tert-butyl-N-[4-[[(E)-3-(5-phenylfuran-2-yl)prop-2-enoyl]carbamothioylamino]phenyl]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[4-[[(E)-3-(5-phenylfuran-2-yl)prop-2-enoyl]carbamothioylamino]phenyl]benzamide
PubChem CID17274324
Molecular FormulaC31H29N3O3S
Molecular Weight523.66 g/mol
Exact Mass523.19
IUPAC Name4-tert-butyl-N-[4-[[(E)-3-(5-phenylfuran-2-yl)prop-2-enoyl]carbamothioylamino]phenyl]benzamide
SMILESCC(C)(C)c1ccc(C(=O)Nc2ccc(NC(=S)NC(=O)/C=C/c3ccc(-c4ccccc4)o3)cc2)cc1
InChIInChI=1S/C31H29N3O3S/c1-31(2,3)23-11-9-22(10-12-23)29(36)32-24-13-15-25(16-14-24)33-30(38)34-28(35)20-18-26-17-19-27(37-26)21-7-5-4-6-8-21/h4-20H,1-3H3,(H,32,36)(H2,33,34,35,38)/b20-18+
InChIKeyRKBVIDRSRLSSMD-CZIZESTLSA-N
XLogP7.02
TPSA83.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.66
LogP ≤ 57.02
H-Bond Donors ≤ 53
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

N-[(4-tert-butylphenyl)carbamothioyl]-3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enamide
CID 4264015
2-methyl-N-[3-[[(E)-3-(5-phenylfuran-2-yl)prop-2-enoyl]carbamothioylamino]phenyl]benzamide
CID 17274764
4-tert-butyl-N-[4-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]carbamothioylamino]phenyl]benzamide
CID 17235242
N-[4-[[(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enoyl]carbamothioylamino]phenyl]-3-methylbenzamide
CID 17315703
N-[3-[[(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enoyl]carbamothioylamino]phenyl]benzamide
CID 23101536
4-tert-butyl-N-[4-[[3-(furan-2-yl)prop-2-enoylcarbamothioylamino]carbamoyl]phenyl]benzamide
CID 4510733
N-[4-(benzoylcarbamothioylamino)phenyl]-4-tert-butylbenzamide
CID 1348500
(E)-N-[[4-(morpholin-4-ylmethyl)phenyl]carbamothioyl]-3-(5-phenylfuran-2-yl)prop-2-enamide
CID 17274359
N-[[4-(4-butanoylpiperazin-1-yl)phenyl]carbamothioyl]-3-(5-phenylfuran-2-yl)prop-2-enamide
CID 71951984
5-[4-[(4-tert-butylbenzoyl)carbamothioylamino]phenyl]furan-2-carboxylic acid
CID 91688383
(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-(phenylcarbamothioyl)prop-2-enamide
CID 19630661
3-chloro-N-[4-[[(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enoyl]carbamothioylamino]phenyl]benzamide
CID 21169601

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[4-[[(E)-3-(5-phenylfuran-2-yl)prop-2-enoyl]carbamothioylamino]phenyl]benzamide?
The IUPAC name of 4-tert-butyl-N-[4-[[(E)-3-(5-phenylfuran-2-yl)prop-2-enoyl]carbamothioylamino]phenyl]benzamide (CID 17274324) is 4-tert-butyl-N-[4-[[(E)-3-(5-phenylfuran-2-yl)prop-2-enoyl]carbamothioylamino]phenyl]benzamide.
What is the SMILES notation for 4-tert-butyl-N-[4-[[(E)-3-(5-phenylfuran-2-yl)prop-2-enoyl]carbamothioylamino]phenyl]benzamide?
The canonical SMILES for 4-tert-butyl-N-[4-[[(E)-3-(5-phenylfuran-2-yl)prop-2-enoyl]carbamothioylamino]phenyl]benzamide is CC(C)(C)c1ccc(C(=O)Nc2ccc(NC(=S)NC(=O)/C=C/c3ccc(-c4ccccc4)o3)cc2)cc1.
What is the InChIKey of 4-tert-butyl-N-[4-[[(E)-3-(5-phenylfuran-2-yl)prop-2-enoyl]carbamothioylamino]phenyl]benzamide?
The InChIKey is RKBVIDRSRLSSMD-CZIZESTLSA-N. The full InChI is InChI=1S/C31H29N3O3S/c1-31(2,3)23-11-9-22(10-12-23)29(36)32-24-13-15-25(16-14-24)33-30(38)34-28(35)20-18-26-17-19-27(37-26)21-7-5-4-6-8-21/h4-20H,1-3H3,(H,32,36)(H2,33,34,35,38)/b20-18+.
What are the key properties of 4-tert-butyl-N-[4-[[(E)-3-(5-phenylfuran-2-yl)prop-2-enoyl]carbamothioylamino]phenyl]benzamide?
4-tert-butyl-N-[4-[[(E)-3-(5-phenylfuran-2-yl)prop-2-enoyl]carbamothioylamino]phenyl]benzamide has a molecular weight of 523.66 g/mol, XLogP of 7.02, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[4-[[(E)-3-(5-phenylfuran-2-yl)prop-2-enoyl]carbamothioylamino]phenyl]benzamide is sourced from PubChem (CID 17274324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).