N-(4-bromophenyl)-2-(carbamothioylhydrazinylidene)-7-(diethylamino)chromene-3-carboxamide

C21H22BrN5O2S — CID 2316813

IUPACN-(4-bromophenyl)-2-(carbamothioylhydrazinylidene)-7-(diethylamino)chromene-3-carboxamide
SMILESCCN(CC)c1ccc2cc(C(=O)Nc3ccc(Br)cc3)c(=NNC(N)=S)oc2c1
InChIInChI=1S/C21H22BrN5O2S/c1-3-27(4-2)16-10-5-13-11-17(19(28)24-15-8-6-14(22)7-9-15)20(25-26-21(23)30)29-18(13)12-16/h5-12H,3-4H2,1-2H3,(H,24,28)(H3,23,26,30)
InChIKeyPNOZLXUUDGCDHE-UHFFFAOYSA-N
MW488.41 g/mol
LogP3.94
Rot. Bonds6

About N-(4-bromophenyl)-2-(carbamothioylhydrazinylidene)-7-(diethylamino)chromene-3-carboxamide

N-(4-bromophenyl)-2-(carbamothioylhydrazinylidene)-7-(diethylamino)chromene-3-carboxamide (PubChem CID 2316813) has the molecular formula C21H22BrN5O2S and a molecular weight of 488.41 g/mol. Its IUPAC name is N-(4-bromophenyl)-2-(carbamothioylhydrazinylidene)-7-(diethylamino)chromene-3-carboxamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-2-(carbamothioylhydrazinylidene)-7-(diethylamino)chromene-3-carboxamide
PubChem CID2316813
Molecular FormulaC21H22BrN5O2S
Molecular Weight488.41 g/mol
Exact Mass487.07
IUPAC NameN-(4-bromophenyl)-2-(carbamothioylhydrazinylidene)-7-(diethylamino)chromene-3-carboxamide
SMILESCCN(CC)c1ccc2cc(C(=O)Nc3ccc(Br)cc3)c(=NNC(N)=S)oc2c1
InChIInChI=1S/C21H22BrN5O2S/c1-3-27(4-2)16-10-5-13-11-17(19(28)24-15-8-6-14(22)7-9-15)20(25-26-21(23)30)29-18(13)12-16/h5-12H,3-4H2,1-2H3,(H,24,28)(H3,23,26,30)
InChIKeyPNOZLXUUDGCDHE-UHFFFAOYSA-N
XLogP3.94
TPSA95.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.41
LogP ≤ 53.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

7-(diethylamino)-2-hydroxyimino-N-(4-methylphenyl)chromene-3-carboxamide
CID 5134370
7-(diethylamino)-2-(thieno[3,2-b]thiophene-5-carbonylhydrazinylidene)chromene-3-carboxamide
CID 171152177
[(Z)-1-[7-(diethylamino)-2-oxochromen-3-yl]ethylideneamino]thiourea
CID 5403478
7-(diethylamino)-2-[(4-thiophen-3-ylbenzoyl)hydrazinylidene]chromene-3-carboxamide
CID 171152179
N-(4-cyanophenyl)-7-(diethylamino)-2-oxochromene-3-carboxamide
CID 5177672
(2E)-2-(carbamothioylhydrazinylidene)-7-ethoxychromene-3-carboxamide
CID 6279835
N-(4-acetylphenyl)-7-(diethylamino)-2-iminochromene-3-carboxamide
CID 17373653
7-(diethylamino)-2-oxo-N-(4-propoxyphenyl)chromene-3-carboxamide
CID 2968471
[(3-acetylchromen-2-ylidene)amino]thiourea
CID 123442126
N-[4-(diethylamino)phenyl]-2-oxochromene-3-carboxamide
CID 694759
(2Z)-2-[(4-bromobenzoyl)hydrazinylidene]chromene-3-carboxamide
CID 21239666
N-[4-(cyclopentylsulfamoyl)phenyl]-7-(diethylamino)-2-oxochromene-3-carboxamide
CID 1152121

Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-2-(carbamothioylhydrazinylidene)-7-(diethylamino)chromene-3-carboxamide?
The IUPAC name of N-(4-bromophenyl)-2-(carbamothioylhydrazinylidene)-7-(diethylamino)chromene-3-carboxamide (CID 2316813) is N-(4-bromophenyl)-2-(carbamothioylhydrazinylidene)-7-(diethylamino)chromene-3-carboxamide.
What is the SMILES notation for N-(4-bromophenyl)-2-(carbamothioylhydrazinylidene)-7-(diethylamino)chromene-3-carboxamide?
The canonical SMILES for N-(4-bromophenyl)-2-(carbamothioylhydrazinylidene)-7-(diethylamino)chromene-3-carboxamide is CCN(CC)c1ccc2cc(C(=O)Nc3ccc(Br)cc3)c(=NNC(N)=S)oc2c1.
What is the InChIKey of N-(4-bromophenyl)-2-(carbamothioylhydrazinylidene)-7-(diethylamino)chromene-3-carboxamide?
The InChIKey is PNOZLXUUDGCDHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrN5O2S/c1-3-27(4-2)16-10-5-13-11-17(19(28)24-15-8-6-14(22)7-9-15)20(25-26-21(23)30)29-18(13)12-16/h5-12H,3-4H2,1-2H3,(H,24,28)(H3,23,26,30).
What are the key properties of N-(4-bromophenyl)-2-(carbamothioylhydrazinylidene)-7-(diethylamino)chromene-3-carboxamide?
N-(4-bromophenyl)-2-(carbamothioylhydrazinylidene)-7-(diethylamino)chromene-3-carboxamide has a molecular weight of 488.41 g/mol, XLogP of 3.94, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-2-(carbamothioylhydrazinylidene)-7-(diethylamino)chromene-3-carboxamide is sourced from PubChem (CID 2316813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).