[(Z)-1-[(4Z)-9-(4-chlorophenyl)-4-[(4-chlorophenyl)methylidene]-13-methyl-11-oxo-15-thia-2,12,17-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),2,8,13,16-pentaen-14-yl]ethylideneamino]thiourea

C30H24Cl2N6OS2 — CID 44582597

IUPAC[(Z)-1-[(4Z)-9-(4-chlorophenyl)-4-[(4-chlorophenyl)methylidene]-13-methyl-11-oxo-15-thia-2,12,17-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),2,8,13,16-pentaen-14-yl]ethylideneamino]thiourea
SMILESC/C(=N/NC(N)=S)c1sc2nc3nc4c(c(-c5ccc(Cl)cc5)c3c(=O)n2c1C)CCC/C4=C/c1ccc(Cl)cc1
InChIInChI=1S/C30H24Cl2N6OS2/c1-15(36-37-29(33)40)26-16(2)38-28(39)24-23(18-8-12-21(32)13-9-18)22-5-3-4-19(14-17-6-10-20(31)11-7-17)25(22)34-27(24)35-30(38)41-26/h6-14H,3-5H2,1-2H3,(H3,33,37,40)/b19-14-,36-15-
InChIKeyOERQUBHYIQQCRW-IHFBBTQBSA-N
MW619.60 g/mol
LogP7.02
Rot. Bonds4

About [(Z)-1-[(4Z)-9-(4-chlorophenyl)-4-[(4-chlorophenyl)methylidene]-13-methyl-11-oxo-15-thia-2,12,17-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),2,8,13,16-pentaen-14-yl]ethylideneamino]thiourea

[(Z)-1-[(4Z)-9-(4-chlorophenyl)-4-[(4-chlorophenyl)methylidene]-13-methyl-11-oxo-15-thia-2,12,17-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),2,8,13,16-pentaen-14-yl]ethylideneamino]thiourea (PubChem CID 44582597) has the molecular formula C30H24Cl2N6OS2 and a molecular weight of 619.60 g/mol. Its IUPAC name is [(Z)-1-[(4Z)-9-(4-chlorophenyl)-4-[(4-chlorophenyl)methylidene]-13-methyl-11-oxo-15-thia-2,12,17-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),2,8,13,16-pentaen-14-yl]ethylideneamino]thiourea.

Molecular Properties

Compound Name[(Z)-1-[(4Z)-9-(4-chlorophenyl)-4-[(4-chlorophenyl)methylidene]-13-methyl-11-oxo-15-thia-2,12,17-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),2,8,13,16-pentaen-14-yl]ethylideneamino]thiourea
PubChem CID44582597
Molecular FormulaC30H24Cl2N6OS2
Molecular Weight619.60 g/mol
Exact Mass618.08
IUPAC Name[(Z)-1-[(4Z)-9-(4-chlorophenyl)-4-[(4-chlorophenyl)methylidene]-13-methyl-11-oxo-15-thia-2,12,17-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),2,8,13,16-pentaen-14-yl]ethylideneamino]thiourea
SMILESC/C(=N/NC(N)=S)c1sc2nc3nc4c(c(-c5ccc(Cl)cc5)c3c(=O)n2c1C)CCC/C4=C/c1ccc(Cl)cc1
InChIInChI=1S/C30H24Cl2N6OS2/c1-15(36-37-29(33)40)26-16(2)38-28(39)24-23(18-8-12-21(32)13-9-18)22-5-3-4-19(14-17-6-10-20(31)11-7-17)25(22)34-27(24)35-30(38)41-26/h6-14H,3-5H2,1-2H3,(H3,33,37,40)/b19-14-,36-15-
InChIKeyOERQUBHYIQQCRW-IHFBBTQBSA-N
XLogP7.02
TPSA97.67 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.60
LogP ≤ 57.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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 [(Z)-1-[(4Z)-9-(4-chlorophenyl)-4-[(4-chlorophenyl)methylidene]-13-methyl-11-oxo-15-thia-2,12,17-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),2,8,13,16-pentaen-14-yl]ethylideneamino]thiourea?
The IUPAC name of [(Z)-1-[(4Z)-9-(4-chlorophenyl)-4-[(4-chlorophenyl)methylidene]-13-methyl-11-oxo-15-thia-2,12,17-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),2,8,13,16-pentaen-14-yl]ethylideneamino]thiourea (CID 44582597) is [(Z)-1-[(4Z)-9-(4-chlorophenyl)-4-[(4-chlorophenyl)methylidene]-13-methyl-11-oxo-15-thia-2,12,17-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),2,8,13,16-pentaen-14-yl]ethylideneamino]thiourea.
What is the SMILES notation for [(Z)-1-[(4Z)-9-(4-chlorophenyl)-4-[(4-chlorophenyl)methylidene]-13-methyl-11-oxo-15-thia-2,12,17-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),2,8,13,16-pentaen-14-yl]ethylideneamino]thiourea?
The canonical SMILES for [(Z)-1-[(4Z)-9-(4-chlorophenyl)-4-[(4-chlorophenyl)methylidene]-13-methyl-11-oxo-15-thia-2,12,17-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),2,8,13,16-pentaen-14-yl]ethylideneamino]thiourea is C/C(=N/NC(N)=S)c1sc2nc3nc4c(c(-c5ccc(Cl)cc5)c3c(=O)n2c1C)CCC/C4=C/c1ccc(Cl)cc1.
What is the InChIKey of [(Z)-1-[(4Z)-9-(4-chlorophenyl)-4-[(4-chlorophenyl)methylidene]-13-methyl-11-oxo-15-thia-2,12,17-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),2,8,13,16-pentaen-14-yl]ethylideneamino]thiourea?
The InChIKey is OERQUBHYIQQCRW-IHFBBTQBSA-N. The full InChI is InChI=1S/C30H24Cl2N6OS2/c1-15(36-37-29(33)40)26-16(2)38-28(39)24-23(18-8-12-21(32)13-9-18)22-5-3-4-19(14-17-6-10-20(31)11-7-17)25(22)34-27(24)35-30(38)41-26/h6-14H,3-5H2,1-2H3,(H3,33,37,40)/b19-14-,36-15-.
What are the key properties of [(Z)-1-[(4Z)-9-(4-chlorophenyl)-4-[(4-chlorophenyl)methylidene]-13-methyl-11-oxo-15-thia-2,12,17-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),2,8,13,16-pentaen-14-yl]ethylideneamino]thiourea?
[(Z)-1-[(4Z)-9-(4-chlorophenyl)-4-[(4-chlorophenyl)methylidene]-13-methyl-11-oxo-15-thia-2,12,17-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),2,8,13,16-pentaen-14-yl]ethylideneamino]thiourea has a molecular weight of 619.60 g/mol, XLogP of 7.02, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-1-[(4Z)-9-(4-chlorophenyl)-4-[(4-chlorophenyl)methylidene]-13-methyl-11-oxo-15-thia-2,12,17-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),2,8,13,16-pentaen-14-yl]ethylideneamino]thiourea is sourced from PubChem (CID 44582597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).