[(Z)-butan-2-ylideneamino] N-[7-[[(Z)-butan-2-ylideneamino]oxycarbonylamino]thianthren-2-yl]carbamate

C22H24N4O4S2 — CID 164732214

IUPAC[(Z)-butan-2-ylideneamino] N-[7-[[(Z)-butan-2-ylideneamino]oxycarbonylamino]thianthren-2-yl]carbamate
SMILESCC/C(C)=N\OC(=O)Nc1ccc2c(c1)Sc1ccc(NC(=O)O/N=C(/C)CC)cc1S2
InChIInChI=1S/C22H24N4O4S2/c1-5-13(3)25-29-21(27)23-15-7-9-17-19(11-15)31-18-10-8-16(12-20(18)32-17)24-22(28)30-26-14(4)6-2/h7-12H,5-6H2,1-4H3,(H,23,27)(H,24,28)/b25-13-,26-14-
InChIKeyFINIAZNOVQDXAD-WFBNZKAHSA-N
MW472.59 g/mol
LogP6.97
Rot. Bonds6

About [(Z)-butan-2-ylideneamino] N-[7-[[(Z)-butan-2-ylideneamino]oxycarbonylamino]thianthren-2-yl]carbamate

[(Z)-butan-2-ylideneamino] N-[7-[[(Z)-butan-2-ylideneamino]oxycarbonylamino]thianthren-2-yl]carbamate (PubChem CID 164732214) has the molecular formula C22H24N4O4S2 and a molecular weight of 472.59 g/mol. Its IUPAC name is [(Z)-butan-2-ylideneamino] N-[7-[[(Z)-butan-2-ylideneamino]oxycarbonylamino]thianthren-2-yl]carbamate.

Molecular Properties

Compound Name[(Z)-butan-2-ylideneamino] N-[7-[[(Z)-butan-2-ylideneamino]oxycarbonylamino]thianthren-2-yl]carbamate
PubChem CID164732214
Molecular FormulaC22H24N4O4S2
Molecular Weight472.59 g/mol
Exact Mass472.12
IUPAC Name[(Z)-butan-2-ylideneamino] N-[7-[[(Z)-butan-2-ylideneamino]oxycarbonylamino]thianthren-2-yl]carbamate
SMILESCC/C(C)=N\OC(=O)Nc1ccc2c(c1)Sc1ccc(NC(=O)O/N=C(/C)CC)cc1S2
InChIInChI=1S/C22H24N4O4S2/c1-5-13(3)25-29-21(27)23-15-7-9-17-19(11-15)31-18-10-8-16(12-20(18)32-17)24-22(28)30-26-14(4)6-2/h7-12H,5-6H2,1-4H3,(H,23,27)(H,24,28)/b25-13-,26-14-
InChIKeyFINIAZNOVQDXAD-WFBNZKAHSA-N
XLogP6.97
TPSA101.38 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.59
LogP ≤ 56.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(Z)-butan-2-ylideneamino] N-[7-[[(Z)-butan-2-ylideneamino]oxycarbonylamino]thianthren-2-yl]carbamate?
The IUPAC name of [(Z)-butan-2-ylideneamino] N-[7-[[(Z)-butan-2-ylideneamino]oxycarbonylamino]thianthren-2-yl]carbamate (CID 164732214) is [(Z)-butan-2-ylideneamino] N-[7-[[(Z)-butan-2-ylideneamino]oxycarbonylamino]thianthren-2-yl]carbamate.
What is the SMILES notation for [(Z)-butan-2-ylideneamino] N-[7-[[(Z)-butan-2-ylideneamino]oxycarbonylamino]thianthren-2-yl]carbamate?
The canonical SMILES for [(Z)-butan-2-ylideneamino] N-[7-[[(Z)-butan-2-ylideneamino]oxycarbonylamino]thianthren-2-yl]carbamate is CC/C(C)=N\OC(=O)Nc1ccc2c(c1)Sc1ccc(NC(=O)O/N=C(/C)CC)cc1S2.
What is the InChIKey of [(Z)-butan-2-ylideneamino] N-[7-[[(Z)-butan-2-ylideneamino]oxycarbonylamino]thianthren-2-yl]carbamate?
The InChIKey is FINIAZNOVQDXAD-WFBNZKAHSA-N. The full InChI is InChI=1S/C22H24N4O4S2/c1-5-13(3)25-29-21(27)23-15-7-9-17-19(11-15)31-18-10-8-16(12-20(18)32-17)24-22(28)30-26-14(4)6-2/h7-12H,5-6H2,1-4H3,(H,23,27)(H,24,28)/b25-13-,26-14-.
What are the key properties of [(Z)-butan-2-ylideneamino] N-[7-[[(Z)-butan-2-ylideneamino]oxycarbonylamino]thianthren-2-yl]carbamate?
[(Z)-butan-2-ylideneamino] N-[7-[[(Z)-butan-2-ylideneamino]oxycarbonylamino]thianthren-2-yl]carbamate has a molecular weight of 472.59 g/mol, XLogP of 6.97, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-butan-2-ylideneamino] N-[7-[[(Z)-butan-2-ylideneamino]oxycarbonylamino]thianthren-2-yl]carbamate is sourced from PubChem (CID 164732214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).