N-[(naphtho[1,2-b][1]benzothiol-1-ylmethylideneamino)-phenylmethylidene]dibenzofuran-1-carboximidamide

C37H23N3OS — CID 177256907

IUPACN-[(naphtho[1,2-b][1]benzothiol-1-ylmethylideneamino)-phenylmethylidene]dibenzofuran-1-carboximidamide
SMILES[H]/N=C(/N=C(/N=C/c1cccc2ccc3c4ccccc4sc3c12)c1ccccc1)c1cccc2oc3ccccc3c12
InChIInChI=1S/C37H23N3OS/c38-36(29-16-9-18-31-34(29)28-15-4-6-17-30(28)41-31)40-37(24-10-2-1-3-11-24)39-22-25-13-8-12-23-20-21-27-26-14-5-7-19-32(26)42-35(27)33(23)25/h1-22,38H/b38-36+,39-22+,40-37+
InChIKeyJHICQKXJDPTMTR-HBQDZBEXSA-N
MW557.68 g/mol
LogP10.00
Rot. Bonds3

About N-[(naphtho[1,2-b][1]benzothiol-1-ylmethylideneamino)-phenylmethylidene]dibenzofuran-1-carboximidamide

N-[(naphtho[1,2-b][1]benzothiol-1-ylmethylideneamino)-phenylmethylidene]dibenzofuran-1-carboximidamide (PubChem CID 177256907) has the molecular formula C37H23N3OS and a molecular weight of 557.68 g/mol. Its IUPAC name is N-[(naphtho[1,2-b][1]benzothiol-1-ylmethylideneamino)-phenylmethylidene]dibenzofuran-1-carboximidamide.

Molecular Properties

Compound NameN-[(naphtho[1,2-b][1]benzothiol-1-ylmethylideneamino)-phenylmethylidene]dibenzofuran-1-carboximidamide
PubChem CID177256907
Molecular FormulaC37H23N3OS
Molecular Weight557.68 g/mol
Exact Mass557.16
IUPAC NameN-[(naphtho[1,2-b][1]benzothiol-1-ylmethylideneamino)-phenylmethylidene]dibenzofuran-1-carboximidamide
SMILES[H]/N=C(/N=C(/N=C/c1cccc2ccc3c4ccccc4sc3c12)c1ccccc1)c1cccc2oc3ccccc3c12
InChIInChI=1S/C37H23N3OS/c38-36(29-16-9-18-31-34(29)28-15-4-6-17-30(28)41-31)40-37(24-10-2-1-3-11-24)39-22-25-13-8-12-23-20-21-27-26-14-5-7-19-32(26)42-35(27)33(23)25/h1-22,38H/b38-36+,39-22+,40-37+
InChIKeyJHICQKXJDPTMTR-HBQDZBEXSA-N
XLogP10.00
TPSA61.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.68
LogP ≤ 510.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-[phenyl-[[8-(6-phenyldibenzothiophen-1-yl)dibenzofuran-1-yl]methylideneamino]methylidene]benzenecarboximidamide
CID 156643465
N'-(benzenecarboximidoyl)-N-[(3-phenylnaphtho[1,2-b][1]benzofuran-6-yl)methylidene]dibenzothiophene-3-carboximidamide
CID 176853606
N-[[[4-(12-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaen-12-yl)phenyl]methylideneamino]-phenylmethylidene]dibenzothiophene-4-carboximidamide
CID 155789203
N-[[[3-(12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl)dibenzofuran-2-yl]methylideneamino]-phenylmethylidene]naphthalene-1-carboximidamide
CID 167347483
N-[(3-dibenzothiophen-1-ylphenyl)-[(6-phenyldibenzofuran-3-yl)methylideneamino]methylidene]dibenzofuran-3-carboximidamide
CID 159572337
2-dibenzofuran-1-yl-4-phenyl-6-(3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaen-17-yl)-1,3,5-triazine
CID 170268666
N-[(3-dibenzofuran-4-ylphenyl)methylidene]-N'-(3-phenylbenzenecarboximidoyl)dibenzofuran-1-carboximidamide
CID 176837498
N'-[4-([1]benzofuro[3,2-c]carbazol-5-yl)benzenecarboximidoyl]-N-(dibenzothiophen-3-ylmethylidene)-3-phenylbenzenecarboximidamide
CID 176767129
8-(3-dibenzothiophen-3-yldibenzofuran-1-yl)-N'-(naphthalene-2-carboximidoyl)dibenzofuran-1-carboximidamide
CID 156643136
N-benzylidene-3-phenyl-N'-[4-[4-(3-thia-12-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-11-yl)phenyl]benzenecarboximidoyl]benzenecarboximidamide
CID 162703569
2-([1]benzofuro[3,2-a]carbazol-12-yl)-N-[(benzylideneamino)-phenylmethylidene]-5-phenylpyridine-3-carboximidamide
CID 171771501
4-bromo-N-[(phenanthren-9-ylmethylideneamino)-phenylmethylidene]naphthalene-1-carboximidamide
CID 171457310

Frequently Asked Questions

What is the IUPAC name of N-[(naphtho[1,2-b][1]benzothiol-1-ylmethylideneamino)-phenylmethylidene]dibenzofuran-1-carboximidamide?
The IUPAC name of N-[(naphtho[1,2-b][1]benzothiol-1-ylmethylideneamino)-phenylmethylidene]dibenzofuran-1-carboximidamide (CID 177256907) is N-[(naphtho[1,2-b][1]benzothiol-1-ylmethylideneamino)-phenylmethylidene]dibenzofuran-1-carboximidamide.
What is the SMILES notation for N-[(naphtho[1,2-b][1]benzothiol-1-ylmethylideneamino)-phenylmethylidene]dibenzofuran-1-carboximidamide?
The canonical SMILES for N-[(naphtho[1,2-b][1]benzothiol-1-ylmethylideneamino)-phenylmethylidene]dibenzofuran-1-carboximidamide is [H]/N=C(/N=C(/N=C/c1cccc2ccc3c4ccccc4sc3c12)c1ccccc1)c1cccc2oc3ccccc3c12.
What is the InChIKey of N-[(naphtho[1,2-b][1]benzothiol-1-ylmethylideneamino)-phenylmethylidene]dibenzofuran-1-carboximidamide?
The InChIKey is JHICQKXJDPTMTR-HBQDZBEXSA-N. The full InChI is InChI=1S/C37H23N3OS/c38-36(29-16-9-18-31-34(29)28-15-4-6-17-30(28)41-31)40-37(24-10-2-1-3-11-24)39-22-25-13-8-12-23-20-21-27-26-14-5-7-19-32(26)42-35(27)33(23)25/h1-22,38H/b38-36+,39-22+,40-37+.
What are the key properties of N-[(naphtho[1,2-b][1]benzothiol-1-ylmethylideneamino)-phenylmethylidene]dibenzofuran-1-carboximidamide?
N-[(naphtho[1,2-b][1]benzothiol-1-ylmethylideneamino)-phenylmethylidene]dibenzofuran-1-carboximidamide has a molecular weight of 557.68 g/mol, XLogP of 10.00, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(naphtho[1,2-b][1]benzothiol-1-ylmethylideneamino)-phenylmethylidene]dibenzofuran-1-carboximidamide is sourced from PubChem (CID 177256907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).