benzyl-[(diphenylcarbamothioylamino)-phenylmethylidene]azanium

C27H24N3S+ — CID 6854544

IUPACbenzyl-[(diphenylcarbamothioylamino)-phenylmethylidene]azanium
SMILESS=C(N/C(=[NH+]/Cc1ccccc1)c1ccccc1)N(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H23N3S/c31-27(30(24-17-9-3-10-18-24)25-19-11-4-12-20-25)29-26(23-15-7-2-8-16-23)28-21-22-13-5-1-6-14-22/h1-20H,21H2,(H,28,29,31)/p+1
InChIKeyHMCPKTQUMVPHHG-UHFFFAOYSA-O
MW422.58 g/mol
LogP4.43
Rot. Bonds5

About benzyl-[(diphenylcarbamothioylamino)-phenylmethylidene]azanium

benzyl-[(diphenylcarbamothioylamino)-phenylmethylidene]azanium (PubChem CID 6854544) has the molecular formula C27H24N3S+ and a molecular weight of 422.58 g/mol. Its IUPAC name is benzyl-[(diphenylcarbamothioylamino)-phenylmethylidene]azanium.

Molecular Properties

Compound Namebenzyl-[(diphenylcarbamothioylamino)-phenylmethylidene]azanium
PubChem CID6854544
Molecular FormulaC27H24N3S+
Molecular Weight422.58 g/mol
Exact Mass422.17
IUPAC Namebenzyl-[(diphenylcarbamothioylamino)-phenylmethylidene]azanium
SMILESS=C(N/C(=[NH+]/Cc1ccccc1)c1ccccc1)N(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H23N3S/c31-27(30(24-17-9-3-10-18-24)25-19-11-4-12-20-25)29-26(23-15-7-2-8-16-23)28-21-22-13-5-1-6-14-22/h1-20H,21H2,(H,28,29,31)/p+1
InChIKeyHMCPKTQUMVPHHG-UHFFFAOYSA-O
XLogP4.43
TPSA29.24 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.58
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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-[benzyl(phenyl)carbamothioyl]benzamide
CID 44825170
benzyl-[[(4-methoxyphenyl)carbamothioylamino]-(4-methylphenyl)methylidene]azanium
CID 6347354
1,1-diphenyl-3-propylthiourea
CID 59644427
N-[naphthalen-2-yl(phenyl)carbamothioyl]propanamide
CID 3251820
3-[4-[[4-(diphenylcarbamothioylamino)-3-methylphenyl]methyl]-2-methylphenyl]-1,1-diphenylthiourea
CID 19693310
sodium N,N-diphenylcarbamothioate
CID 142702473
potassium N,N-diphenylcarbamodithioate
CID 23672385
2,4-dichloro-N-(diphenylcarbamothioyl)benzamide
CID 5045349
benzyl(dianilinomethylidene)azanium bromide
CID 45124278
2-chloro-N-[naphthalen-2-yl(phenyl)carbamothioyl]benzamide
CID 3251814
1,3-diphenylpropane-1,3-dithione
CID 23346868
[amino-(diaminomethylideneamino)methylidene]-benzylazanium chloride
CID 85468707

Frequently Asked Questions

What is the IUPAC name of benzyl-[(diphenylcarbamothioylamino)-phenylmethylidene]azanium?
The IUPAC name of benzyl-[(diphenylcarbamothioylamino)-phenylmethylidene]azanium (CID 6854544) is benzyl-[(diphenylcarbamothioylamino)-phenylmethylidene]azanium.
What is the SMILES notation for benzyl-[(diphenylcarbamothioylamino)-phenylmethylidene]azanium?
The canonical SMILES for benzyl-[(diphenylcarbamothioylamino)-phenylmethylidene]azanium is S=C(N/C(=[NH+]/Cc1ccccc1)c1ccccc1)N(c1ccccc1)c1ccccc1.
What is the InChIKey of benzyl-[(diphenylcarbamothioylamino)-phenylmethylidene]azanium?
The InChIKey is HMCPKTQUMVPHHG-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H23N3S/c31-27(30(24-17-9-3-10-18-24)25-19-11-4-12-20-25)29-26(23-15-7-2-8-16-23)28-21-22-13-5-1-6-14-22/h1-20H,21H2,(H,28,29,31)/p+1.
What are the key properties of benzyl-[(diphenylcarbamothioylamino)-phenylmethylidene]azanium?
benzyl-[(diphenylcarbamothioylamino)-phenylmethylidene]azanium has a molecular weight of 422.58 g/mol, XLogP of 4.43, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-[(diphenylcarbamothioylamino)-phenylmethylidene]azanium is sourced from PubChem (CID 6854544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).