2-amino-N-[4-[(4-tert-butylbenzoyl)carbamothioylamino]-2-methoxyphenyl]benzamide

C26H28N4O3S — CID 53372810

IUPAC2-amino-N-[4-[(4-tert-butylbenzoyl)carbamothioylamino]-2-methoxyphenyl]benzamide
SMILESCOc1cc(NC(=S)NC(=O)c2ccc(C(C)(C)C)cc2)ccc1NC(=O)c1ccccc1N
InChIInChI=1S/C26H28N4O3S/c1-26(2,3)17-11-9-16(10-12-17)23(31)30-25(34)28-18-13-14-21(22(15-18)33-4)29-24(32)19-7-5-6-8-20(19)27/h5-15H,27H2,1-4H3,(H,29,32)(H2,28,30,31,34)
InChIKeyHCSWWKPLDIKKSW-UHFFFAOYSA-N
MW476.60 g/mol
LogP4.95
Rot. Bonds5

About 2-amino-N-[4-[(4-tert-butylbenzoyl)carbamothioylamino]-2-methoxyphenyl]benzamide

2-amino-N-[4-[(4-tert-butylbenzoyl)carbamothioylamino]-2-methoxyphenyl]benzamide (PubChem CID 53372810) has the molecular formula C26H28N4O3S and a molecular weight of 476.60 g/mol. Its IUPAC name is 2-amino-N-[4-[(4-tert-butylbenzoyl)carbamothioylamino]-2-methoxyphenyl]benzamide.

Molecular Properties

Compound Name2-amino-N-[4-[(4-tert-butylbenzoyl)carbamothioylamino]-2-methoxyphenyl]benzamide
PubChem CID53372810
Molecular FormulaC26H28N4O3S
Molecular Weight476.60 g/mol
Exact Mass476.19
IUPAC Name2-amino-N-[4-[(4-tert-butylbenzoyl)carbamothioylamino]-2-methoxyphenyl]benzamide
SMILESCOc1cc(NC(=S)NC(=O)c2ccc(C(C)(C)C)cc2)ccc1NC(=O)c1ccccc1N
InChIInChI=1S/C26H28N4O3S/c1-26(2,3)17-11-9-16(10-12-17)23(31)30-25(34)28-18-13-14-21(22(15-18)33-4)29-24(32)19-7-5-6-8-20(19)27/h5-15H,27H2,1-4H3,(H,29,32)(H2,28,30,31,34)
InChIKeyHCSWWKPLDIKKSW-UHFFFAOYSA-N
XLogP4.95
TPSA105.48 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.60
LogP ≤ 54.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[4-({[(4-tert-butylphenyl)carbonyl]carbamothioyl}amino)-2-methoxyphenyl]-2-chlorobenzamide
CID 2174562
2-fluoro-N-[4-[1-(4-fluorophenyl)ethylcarbamothioylamino]-2-methoxy-phenyl]benzamide
CID 5272234
N-[2-ethoxy-4-[1-(4-fluorophenyl)ethylcarbamothioylamino]phenyl]-2-fluoro-benzamide
CID 9955646
4-tert-butyl-N-[[4-[(2-chlorobenzenecarbothioyl)amino]-3-methoxyphenyl]carbamothioyl]benzamide
CID 53372688
4-tert-butyl-N-[[4-[(2-chlorophenyl)methylamino]-3-methoxy-phenyl]carbamothioyl]benzamide
CID 70686100
2-Mercapto-3-(3-methoxy-phenyl)-3h-quinazolin-4-one
CID 708274
N-{2,5-Diethoxy-4-[3-(2-methoxy-phenyl)-thioureido]-phenyl}-2-methyl-benzamide
CID 1172456
N-[4-[[anilino(sulfanylidene)methyl]amino]-2,5-diethoxyphenyl]-4-methoxybenzamide
CID 1172851
N-[4-({[(4-tert-butylphenyl)carbonyl]carbamothioyl}amino)-2-methoxyphenyl]thiophene-2-carboxamide
CID 1322277
N-{2,5-dimethoxy-4-[(2-phenylbutanoyl)amino]phenyl}benzamide
CID 2915063
N-[2,5-diethoxy-4-(3-morpholin-4-ylpropylcarbamothioylamino)phenyl]-4-methylbenzamide
CID 3170820
N-(2,5-dimethoxyphenyl)-4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 4250273

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[4-[(4-tert-butylbenzoyl)carbamothioylamino]-2-methoxyphenyl]benzamide?
The IUPAC name of 2-amino-N-[4-[(4-tert-butylbenzoyl)carbamothioylamino]-2-methoxyphenyl]benzamide (CID 53372810) is 2-amino-N-[4-[(4-tert-butylbenzoyl)carbamothioylamino]-2-methoxyphenyl]benzamide.
What is the SMILES notation for 2-amino-N-[4-[(4-tert-butylbenzoyl)carbamothioylamino]-2-methoxyphenyl]benzamide?
The canonical SMILES for 2-amino-N-[4-[(4-tert-butylbenzoyl)carbamothioylamino]-2-methoxyphenyl]benzamide is COc1cc(NC(=S)NC(=O)c2ccc(C(C)(C)C)cc2)ccc1NC(=O)c1ccccc1N.
What is the InChIKey of 2-amino-N-[4-[(4-tert-butylbenzoyl)carbamothioylamino]-2-methoxyphenyl]benzamide?
The InChIKey is HCSWWKPLDIKKSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O3S/c1-26(2,3)17-11-9-16(10-12-17)23(31)30-25(34)28-18-13-14-21(22(15-18)33-4)29-24(32)19-7-5-6-8-20(19)27/h5-15H,27H2,1-4H3,(H,29,32)(H2,28,30,31,34).
What are the key properties of 2-amino-N-[4-[(4-tert-butylbenzoyl)carbamothioylamino]-2-methoxyphenyl]benzamide?
2-amino-N-[4-[(4-tert-butylbenzoyl)carbamothioylamino]-2-methoxyphenyl]benzamide has a molecular weight of 476.60 g/mol, XLogP of 4.95, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[4-[(4-tert-butylbenzoyl)carbamothioylamino]-2-methoxyphenyl]benzamide is sourced from PubChem (CID 53372810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).