N-[[4-[[amino-(2-chlorophenyl)methylidene]amino]-3-methoxyphenyl]carbamothioyl]-4-tert-butylbenzamide

C26H27ClN4O2S — CID 53372692

IUPACN-[[4-[[amino-(2-chlorophenyl)methylidene]amino]-3-methoxyphenyl]carbamothioyl]-4-tert-butylbenzamide
SMILESCOc1cc(NC(=S)NC(=O)c2ccc(C(C)(C)C)cc2)ccc1/N=C(\N)c1ccccc1Cl
InChIInChI=1S/C26H27ClN4O2S/c1-26(2,3)17-11-9-16(10-12-17)24(32)31-25(34)29-18-13-14-21(22(15-18)33-4)30-23(28)19-7-5-6-8-20(19)27/h5-15H,1-4H3,(H2,28,30)(H2,29,31,32,34)
InChIKeyUJYRYZMAHPZNSG-UHFFFAOYSA-N
MW495.05 g/mol
LogP5.81
Rot. Bonds5

About N-[[4-[[amino-(2-chlorophenyl)methylidene]amino]-3-methoxyphenyl]carbamothioyl]-4-tert-butylbenzamide

N-[[4-[[amino-(2-chlorophenyl)methylidene]amino]-3-methoxyphenyl]carbamothioyl]-4-tert-butylbenzamide (PubChem CID 53372692) has the molecular formula C26H27ClN4O2S and a molecular weight of 495.05 g/mol. Its IUPAC name is N-[[4-[[amino-(2-chlorophenyl)methylidene]amino]-3-methoxyphenyl]carbamothioyl]-4-tert-butylbenzamide.

Molecular Properties

Compound NameN-[[4-[[amino-(2-chlorophenyl)methylidene]amino]-3-methoxyphenyl]carbamothioyl]-4-tert-butylbenzamide
PubChem CID53372692
Molecular FormulaC26H27ClN4O2S
Molecular Weight495.05 g/mol
Exact Mass494.15
IUPAC NameN-[[4-[[amino-(2-chlorophenyl)methylidene]amino]-3-methoxyphenyl]carbamothioyl]-4-tert-butylbenzamide
SMILESCOc1cc(NC(=S)NC(=O)c2ccc(C(C)(C)C)cc2)ccc1/N=C(\N)c1ccccc1Cl
InChIInChI=1S/C26H27ClN4O2S/c1-26(2,3)17-11-9-16(10-12-17)24(32)31-25(34)29-18-13-14-21(22(15-18)33-4)30-23(28)19-7-5-6-8-20(19)27/h5-15H,1-4H3,(H2,28,30)(H2,29,31,32,34)
InChIKeyUJYRYZMAHPZNSG-UHFFFAOYSA-N
XLogP5.81
TPSA88.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.05
LogP ≤ 55.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of N-[[4-[[amino-(2-chlorophenyl)methylidene]amino]-3-methoxyphenyl]carbamothioyl]-4-tert-butylbenzamide?
The IUPAC name of N-[[4-[[amino-(2-chlorophenyl)methylidene]amino]-3-methoxyphenyl]carbamothioyl]-4-tert-butylbenzamide (CID 53372692) is N-[[4-[[amino-(2-chlorophenyl)methylidene]amino]-3-methoxyphenyl]carbamothioyl]-4-tert-butylbenzamide.
What is the SMILES notation for N-[[4-[[amino-(2-chlorophenyl)methylidene]amino]-3-methoxyphenyl]carbamothioyl]-4-tert-butylbenzamide?
The canonical SMILES for N-[[4-[[amino-(2-chlorophenyl)methylidene]amino]-3-methoxyphenyl]carbamothioyl]-4-tert-butylbenzamide is COc1cc(NC(=S)NC(=O)c2ccc(C(C)(C)C)cc2)ccc1/N=C(\N)c1ccccc1Cl.
What is the InChIKey of N-[[4-[[amino-(2-chlorophenyl)methylidene]amino]-3-methoxyphenyl]carbamothioyl]-4-tert-butylbenzamide?
The InChIKey is UJYRYZMAHPZNSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN4O2S/c1-26(2,3)17-11-9-16(10-12-17)24(32)31-25(34)29-18-13-14-21(22(15-18)33-4)30-23(28)19-7-5-6-8-20(19)27/h5-15H,1-4H3,(H2,28,30)(H2,29,31,32,34).
What are the key properties of N-[[4-[[amino-(2-chlorophenyl)methylidene]amino]-3-methoxyphenyl]carbamothioyl]-4-tert-butylbenzamide?
N-[[4-[[amino-(2-chlorophenyl)methylidene]amino]-3-methoxyphenyl]carbamothioyl]-4-tert-butylbenzamide has a molecular weight of 495.05 g/mol, XLogP of 5.81, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[[amino-(2-chlorophenyl)methylidene]amino]-3-methoxyphenyl]carbamothioyl]-4-tert-butylbenzamide is sourced from PubChem (CID 53372692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).