N-[4-[[(Z)-[amino-(4-tert-butylphenyl)methylidene]carbamothioyl]amino]-2-methoxyphenyl]-2-chlorobenzamide

C26H27ClN4O2S — CID 53372691

IUPACN-[4-[[(Z)-[amino-(4-tert-butylphenyl)methylidene]carbamothioyl]amino]-2-methoxyphenyl]-2-chlorobenzamide
SMILESCOc1cc(NC(=S)/N=C(\N)c2ccc(C(C)(C)C)cc2)ccc1NC(=O)c1ccccc1Cl
InChIInChI=1S/C26H27ClN4O2S/c1-26(2,3)17-11-9-16(10-12-17)23(28)31-25(34)29-18-13-14-21(22(15-18)33-4)30-24(32)19-7-5-6-8-20(19)27/h5-15H,1-4H3,(H,30,32)(H3,28,29,31,34)
InChIKeyJHVYSWDCYFXLRJ-UHFFFAOYSA-N
MW495.05 g/mol
LogP6.00
Rot. Bonds5

About N-[4-[[(Z)-[amino-(4-tert-butylphenyl)methylidene]carbamothioyl]amino]-2-methoxyphenyl]-2-chlorobenzamide

N-[4-[[(Z)-[amino-(4-tert-butylphenyl)methylidene]carbamothioyl]amino]-2-methoxyphenyl]-2-chlorobenzamide (PubChem CID 53372691) has the molecular formula C26H27ClN4O2S and a molecular weight of 495.05 g/mol. Its IUPAC name is N-[4-[[(Z)-[amino-(4-tert-butylphenyl)methylidene]carbamothioyl]amino]-2-methoxyphenyl]-2-chlorobenzamide.

Molecular Properties

Compound NameN-[4-[[(Z)-[amino-(4-tert-butylphenyl)methylidene]carbamothioyl]amino]-2-methoxyphenyl]-2-chlorobenzamide
PubChem CID53372691
Molecular FormulaC26H27ClN4O2S
Molecular Weight495.05 g/mol
Exact Mass494.15
IUPAC NameN-[4-[[(Z)-[amino-(4-tert-butylphenyl)methylidene]carbamothioyl]amino]-2-methoxyphenyl]-2-chlorobenzamide
SMILESCOc1cc(NC(=S)/N=C(\N)c2ccc(C(C)(C)C)cc2)ccc1NC(=O)c1ccccc1Cl
InChIInChI=1S/C26H27ClN4O2S/c1-26(2,3)17-11-9-16(10-12-17)23(28)31-25(34)29-18-13-14-21(22(15-18)33-4)30-24(32)19-7-5-6-8-20(19)27/h5-15H,1-4H3,(H,30,32)(H3,28,29,31,34)
InChIKeyJHVYSWDCYFXLRJ-UHFFFAOYSA-N
XLogP6.00
TPSA88.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.05
LogP ≤ 56.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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
N-[4-[(4-tert-butylbenzoyl)carbamothioylamino]-2-hydroxyphenyl]-2-chlorobenzamide
CID 53372563
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
ethyl N-(4-tert-butylbenzoyl)-N'-[4-[(2-chlorobenzoyl)amino]-3-methoxyphenyl]carbamimidothioate
CID 136015144
2-chloro-N-{4-[(2-fluorobenzoyl)amino]-2-methoxyphenyl}benzamide
CID 1313347
4-tert-butyl-N-[[3-methoxy-4-[[4-(methylamino)benzoyl]amino]phenyl]carbamothioyl]benzamide;hydrochloride
CID 70683978
N-[(4-acetamido-3-methoxyphenyl)carbamothioyl]-4-tert-butylbenzamide
CID 53371646
4-tert-butyl-N-[[4-(carbamoylamino)-3-methoxyphenyl]carbamothioyl]benzamide
CID 53371778
N-[[4-[[amino-(2-chlorophenyl)methylidene]amino]-3-methoxyphenyl]carbamothioyl]-4-tert-butylbenzamide
CID 53372692
2-amino-N-[4-[(4-tert-butylbenzoyl)carbamothioylamino]-2-methoxyphenyl]benzamide
CID 53372810
2-chloro-N-(4-(cyclohexanecarboxamido)-2-methoxyphenyl)benzamide
CID 51003236

Frequently Asked Questions

What is the IUPAC name of N-[4-[[(Z)-[amino-(4-tert-butylphenyl)methylidene]carbamothioyl]amino]-2-methoxyphenyl]-2-chlorobenzamide?
The IUPAC name of N-[4-[[(Z)-[amino-(4-tert-butylphenyl)methylidene]carbamothioyl]amino]-2-methoxyphenyl]-2-chlorobenzamide (CID 53372691) is N-[4-[[(Z)-[amino-(4-tert-butylphenyl)methylidene]carbamothioyl]amino]-2-methoxyphenyl]-2-chlorobenzamide.
What is the SMILES notation for N-[4-[[(Z)-[amino-(4-tert-butylphenyl)methylidene]carbamothioyl]amino]-2-methoxyphenyl]-2-chlorobenzamide?
The canonical SMILES for N-[4-[[(Z)-[amino-(4-tert-butylphenyl)methylidene]carbamothioyl]amino]-2-methoxyphenyl]-2-chlorobenzamide is COc1cc(NC(=S)/N=C(\N)c2ccc(C(C)(C)C)cc2)ccc1NC(=O)c1ccccc1Cl.
What is the InChIKey of N-[4-[[(Z)-[amino-(4-tert-butylphenyl)methylidene]carbamothioyl]amino]-2-methoxyphenyl]-2-chlorobenzamide?
The InChIKey is JHVYSWDCYFXLRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN4O2S/c1-26(2,3)17-11-9-16(10-12-17)23(28)31-25(34)29-18-13-14-21(22(15-18)33-4)30-24(32)19-7-5-6-8-20(19)27/h5-15H,1-4H3,(H,30,32)(H3,28,29,31,34).
What are the key properties of N-[4-[[(Z)-[amino-(4-tert-butylphenyl)methylidene]carbamothioyl]amino]-2-methoxyphenyl]-2-chlorobenzamide?
N-[4-[[(Z)-[amino-(4-tert-butylphenyl)methylidene]carbamothioyl]amino]-2-methoxyphenyl]-2-chlorobenzamide has a molecular weight of 495.05 g/mol, XLogP of 6.00, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[(Z)-[amino-(4-tert-butylphenyl)methylidene]carbamothioyl]amino]-2-methoxyphenyl]-2-chlorobenzamide is sourced from PubChem (CID 53372691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).