benzyl-[[(4-methoxyphenyl)carbamothioylamino]-(4-methylphenyl)methylidene]azanium

C23H24N3OS+ — CID 6347354

IUPACbenzyl-[[(4-methoxyphenyl)carbamothioylamino]-(4-methylphenyl)methylidene]azanium
SMILESCOc1ccc(NC(=S)N/C(=[NH+]\Cc2ccccc2)c2ccc(C)cc2)cc1
InChIInChI=1S/C23H23N3OS/c1-17-8-10-19(11-9-17)22(24-16-18-6-4-3-5-7-18)26-23(28)25-20-12-14-21(27-2)15-13-20/h3-15H,16H2,1-2H3,(H2,24,25,26,28)/p+1
InChIKeyRNTYCLBNANVKSE-UHFFFAOYSA-O
MW390.53 g/mol
LogP3.02
Rot. Bonds5

About benzyl-[[(4-methoxyphenyl)carbamothioylamino]-(4-methylphenyl)methylidene]azanium

benzyl-[[(4-methoxyphenyl)carbamothioylamino]-(4-methylphenyl)methylidene]azanium (PubChem CID 6347354) has the molecular formula C23H24N3OS+ and a molecular weight of 390.53 g/mol. Its IUPAC name is benzyl-[[(4-methoxyphenyl)carbamothioylamino]-(4-methylphenyl)methylidene]azanium.

Molecular Properties

Compound Namebenzyl-[[(4-methoxyphenyl)carbamothioylamino]-(4-methylphenyl)methylidene]azanium
PubChem CID6347354
Molecular FormulaC23H24N3OS+
Molecular Weight390.53 g/mol
Exact Mass390.16
IUPAC Namebenzyl-[[(4-methoxyphenyl)carbamothioylamino]-(4-methylphenyl)methylidene]azanium
SMILESCOc1ccc(NC(=S)N/C(=[NH+]\Cc2ccccc2)c2ccc(C)cc2)cc1
InChIInChI=1S/C23H23N3OS/c1-17-8-10-19(11-9-17)22(24-16-18-6-4-3-5-7-18)26-23(28)25-20-12-14-21(27-2)15-13-20/h3-15H,16H2,1-2H3,(H2,24,25,26,28)/p+1
InChIKeyRNTYCLBNANVKSE-UHFFFAOYSA-O
XLogP3.02
TPSA47.26 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.53
LogP ≤ 53.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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

benzenesulfonylmethyl-[[(4-methoxycarbonylphenyl)carbamothioylamino]-(4-methylphenyl)methylidene]azanium
CID 2134316
4-methoxy-N-(phenylcarbamothioyl)benzenecarbothioamide
CID 12778974
4-methoxy-N-[[4-(3-phenylpropanoylamino)phenyl]carbamothioyl]benzamide
CID 17233680
1-[(4-methoxyphenyl)methyl]-3-[4-(4-methylphenoxy)phenyl]thiourea
CID 18290006
(E)-2-(4-methoxyphenyl)-N-(4-methylphenyl)-3-phenylprop-2-enamide
CID 175523541
2-(4-methoxyphenoxy)-N-[(4-methylphenyl)carbamothioyl]acetamide
CID 922748
1-(4-methoxyphenyl)-3-[[4-(phenylmethoxymethyl)phenyl]methyl]thiourea
CID 43077091
1-(4-methoxyphenyl)-3-(4-phenylbutan-2-yl)thiourea
CID 19651816
1-(4-methoxyphenyl)-3-[(Z)-4-(4-methoxyphenyl)-3,4-diphenylbut-3-enyl]thiourea
CID 118887605
N-benzyl-3-[(4-methoxyphenyl)carbamothioylamino]benzamide
CID 17262330
(Z)-3-hydroxy-2-isoquinolin-2-ium-2-yl-3-(4-methoxyphenyl)-N-(4-methylphenyl)prop-2-enethioamide
CID 135870658
4-methyl-N-[[4-(3-phenylpropanoylamino)phenyl]carbamothioyl]benzamide
CID 17233692

Frequently Asked Questions

What is the IUPAC name of benzyl-[[(4-methoxyphenyl)carbamothioylamino]-(4-methylphenyl)methylidene]azanium?
The IUPAC name of benzyl-[[(4-methoxyphenyl)carbamothioylamino]-(4-methylphenyl)methylidene]azanium (CID 6347354) is benzyl-[[(4-methoxyphenyl)carbamothioylamino]-(4-methylphenyl)methylidene]azanium.
What is the SMILES notation for benzyl-[[(4-methoxyphenyl)carbamothioylamino]-(4-methylphenyl)methylidene]azanium?
The canonical SMILES for benzyl-[[(4-methoxyphenyl)carbamothioylamino]-(4-methylphenyl)methylidene]azanium is COc1ccc(NC(=S)N/C(=[NH+]\Cc2ccccc2)c2ccc(C)cc2)cc1.
What is the InChIKey of benzyl-[[(4-methoxyphenyl)carbamothioylamino]-(4-methylphenyl)methylidene]azanium?
The InChIKey is RNTYCLBNANVKSE-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H23N3OS/c1-17-8-10-19(11-9-17)22(24-16-18-6-4-3-5-7-18)26-23(28)25-20-12-14-21(27-2)15-13-20/h3-15H,16H2,1-2H3,(H2,24,25,26,28)/p+1.
What are the key properties of benzyl-[[(4-methoxyphenyl)carbamothioylamino]-(4-methylphenyl)methylidene]azanium?
benzyl-[[(4-methoxyphenyl)carbamothioylamino]-(4-methylphenyl)methylidene]azanium has a molecular weight of 390.53 g/mol, XLogP of 3.02, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-[[(4-methoxyphenyl)carbamothioylamino]-(4-methylphenyl)methylidene]azanium is sourced from PubChem (CID 6347354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).