1-N',3-N'-bis(benzenecarbonothioyl)-1-N,3-N-dimethyl-1-N',3-N'-diphenylpropanedihydrazide

C31H28N4O2S2 — CID 23539727

IUPAC1-N',3-N'-bis(benzenecarbonothioyl)-1-N,3-N-dimethyl-1-N',3-N'-diphenylpropanedihydrazide
SMILESCN(C(=O)CC(=O)N(C)N(C(=S)c1ccccc1)c1ccccc1)N(C(=S)c1ccccc1)c1ccccc1
InChIInChI=1S/C31H28N4O2S2/c1-32(34(26-19-11-5-12-20-26)30(38)24-15-7-3-8-16-24)28(36)23-29(37)33(2)35(27-21-13-6-14-22-27)31(39)25-17-9-4-10-18-25/h3-22H,23H2,1-2H3
InChIKeyKUSJNVLUPPYDTJ-UHFFFAOYSA-N
MW552.73 g/mol
LogP5.89
Rot. Bonds6

About 1-N',3-N'-bis(benzenecarbonothioyl)-1-N,3-N-dimethyl-1-N',3-N'-diphenylpropanedihydrazide

1-N',3-N'-bis(benzenecarbonothioyl)-1-N,3-N-dimethyl-1-N',3-N'-diphenylpropanedihydrazide (PubChem CID 23539727) has the molecular formula C31H28N4O2S2 and a molecular weight of 552.73 g/mol. Its IUPAC name is 1-N',3-N'-bis(benzenecarbonothioyl)-1-N,3-N-dimethyl-1-N',3-N'-diphenylpropanedihydrazide.

Molecular Properties

Compound Name1-N',3-N'-bis(benzenecarbonothioyl)-1-N,3-N-dimethyl-1-N',3-N'-diphenylpropanedihydrazide
PubChem CID23539727
Molecular FormulaC31H28N4O2S2
Molecular Weight552.73 g/mol
Exact Mass552.17
IUPAC Name1-N',3-N'-bis(benzenecarbonothioyl)-1-N,3-N-dimethyl-1-N',3-N'-diphenylpropanedihydrazide
SMILESCN(C(=O)CC(=O)N(C)N(C(=S)c1ccccc1)c1ccccc1)N(C(=S)c1ccccc1)c1ccccc1
InChIInChI=1S/C31H28N4O2S2/c1-32(34(26-19-11-5-12-20-26)30(38)24-15-7-3-8-16-24)28(36)23-29(37)33(2)35(27-21-13-6-14-22-27)31(39)25-17-9-4-10-18-25/h3-22H,23H2,1-2H3
InChIKeyKUSJNVLUPPYDTJ-UHFFFAOYSA-N
XLogP5.89
TPSA47.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.73
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-N',3-N'-bis(benzenecarbonothioyl)-1-N,3-N-dimethyl-1-N',3-N'-diphenylpropanedihydrazide?
The IUPAC name of 1-N',3-N'-bis(benzenecarbonothioyl)-1-N,3-N-dimethyl-1-N',3-N'-diphenylpropanedihydrazide (CID 23539727) is 1-N',3-N'-bis(benzenecarbonothioyl)-1-N,3-N-dimethyl-1-N',3-N'-diphenylpropanedihydrazide.
What is the SMILES notation for 1-N',3-N'-bis(benzenecarbonothioyl)-1-N,3-N-dimethyl-1-N',3-N'-diphenylpropanedihydrazide?
The canonical SMILES for 1-N',3-N'-bis(benzenecarbonothioyl)-1-N,3-N-dimethyl-1-N',3-N'-diphenylpropanedihydrazide is CN(C(=O)CC(=O)N(C)N(C(=S)c1ccccc1)c1ccccc1)N(C(=S)c1ccccc1)c1ccccc1.
What is the InChIKey of 1-N',3-N'-bis(benzenecarbonothioyl)-1-N,3-N-dimethyl-1-N',3-N'-diphenylpropanedihydrazide?
The InChIKey is KUSJNVLUPPYDTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N4O2S2/c1-32(34(26-19-11-5-12-20-26)30(38)24-15-7-3-8-16-24)28(36)23-29(37)33(2)35(27-21-13-6-14-22-27)31(39)25-17-9-4-10-18-25/h3-22H,23H2,1-2H3.
What are the key properties of 1-N',3-N'-bis(benzenecarbonothioyl)-1-N,3-N-dimethyl-1-N',3-N'-diphenylpropanedihydrazide?
1-N',3-N'-bis(benzenecarbonothioyl)-1-N,3-N-dimethyl-1-N',3-N'-diphenylpropanedihydrazide has a molecular weight of 552.73 g/mol, XLogP of 5.89, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N',3-N'-bis(benzenecarbonothioyl)-1-N,3-N-dimethyl-1-N',3-N'-diphenylpropanedihydrazide is sourced from PubChem (CID 23539727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).