S-(2-methyl-3-oxopentyl) N-(6-amino-9-phenylxanthen-3-ylidene)carbamothioate

C26H24N2O3S — CID 158673845

IUPACS-(2-methyl-3-oxopentyl) N-(6-amino-9-phenylxanthen-3-ylidene)carbamothioate
SMILESCCC(=O)C(C)CSC(=O)N=c1ccc2c(-c3ccccc3)c3ccc(N)cc3oc-2c1
InChIInChI=1S/C26H24N2O3S/c1-3-22(29)16(2)15-32-26(30)28-19-10-12-21-24(14-19)31-23-13-18(27)9-11-20(23)25(21)17-7-5-4-6-8-17/h4-14,16H,3,15,27H2,1-2H3
InChIKeyQZMWRILCNZJUCU-UHFFFAOYSA-N
MW444.56 g/mol
LogP6.16
Rot. Bonds5

About S-(2-methyl-3-oxopentyl) N-(6-amino-9-phenylxanthen-3-ylidene)carbamothioate

S-(2-methyl-3-oxopentyl) N-(6-amino-9-phenylxanthen-3-ylidene)carbamothioate (PubChem CID 158673845) has the molecular formula C26H24N2O3S and a molecular weight of 444.56 g/mol. Its IUPAC name is S-(2-methyl-3-oxopentyl) N-(6-amino-9-phenylxanthen-3-ylidene)carbamothioate.

Molecular Properties

Compound NameS-(2-methyl-3-oxopentyl) N-(6-amino-9-phenylxanthen-3-ylidene)carbamothioate
PubChem CID158673845
Molecular FormulaC26H24N2O3S
Molecular Weight444.56 g/mol
Exact Mass444.15
IUPAC NameS-(2-methyl-3-oxopentyl) N-(6-amino-9-phenylxanthen-3-ylidene)carbamothioate
SMILESCCC(=O)C(C)CSC(=O)N=c1ccc2c(-c3ccccc3)c3ccc(N)cc3oc-2c1
InChIInChI=1S/C26H24N2O3S/c1-3-22(29)16(2)15-32-26(30)28-19-10-12-21-24(14-19)31-23-13-18(27)9-11-20(23)25(21)17-7-5-4-6-8-17/h4-14,16H,3,15,27H2,1-2H3
InChIKeyQZMWRILCNZJUCU-UHFFFAOYSA-N
XLogP6.16
TPSA85.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.56
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze S-(2-methyl-3-oxopentyl) N-(6-amino-9-phenylxanthen-3-ylidene)carbamothioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(Z)-(6-amino-9-phenylxanthen-3-ylidene)-(2-methyl-3-oxopentyl)sulfanylcarbothioylazanium
CID 162451284
N-[6-amino-9-[2-(hydroxymethyl)phenyl]xanthen-3-ylidene]acetamide
CID 102335331
9-(3-chlorophenyl)-6-ethyliminoxanthen-3-amine
CID 23758705
(Z)-(6-amino-9-phenylxanthen-3-ylidene)-(3-oxopentoxycarbothioyl)azanium
CID 162451291
2-[3-amino-6-(2,6-dimethylphenyl)iminoxanthen-9-yl]benzenesulfonic acid
CID 130206640
6-hydroxy-9-phenylxanthen-3-one
CID 2818392
octyl 2-(3-amino-6-iminoxanthen-9-yl)benzoate
CID 11576575
2-(3-amino-6-iminoxanthen-9-yl)-4-(3-methyl-2-oxobutyl)benzoic acid
CID 166713132
2-[3-butan-2-ylimino-6-(diethylamino)xanthen-9-yl]benzoic acid
CID 71206487
2-(3-amino-6-iminoxanthen-9-yl)-5-propan-2-ylbenzoic acid
CID 130353463
ethyl 5-amino-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoate
CID 2907692
3-[3-(ethoxycarbonylamino)-6-ethoxycarbonyliminoxanthen-9-yl]phthalic acid
CID 171382465

Frequently Asked Questions

What is the IUPAC name of S-(2-methyl-3-oxopentyl) N-(6-amino-9-phenylxanthen-3-ylidene)carbamothioate?
The IUPAC name of S-(2-methyl-3-oxopentyl) N-(6-amino-9-phenylxanthen-3-ylidene)carbamothioate (CID 158673845) is S-(2-methyl-3-oxopentyl) N-(6-amino-9-phenylxanthen-3-ylidene)carbamothioate.
What is the SMILES notation for S-(2-methyl-3-oxopentyl) N-(6-amino-9-phenylxanthen-3-ylidene)carbamothioate?
The canonical SMILES for S-(2-methyl-3-oxopentyl) N-(6-amino-9-phenylxanthen-3-ylidene)carbamothioate is CCC(=O)C(C)CSC(=O)N=c1ccc2c(-c3ccccc3)c3ccc(N)cc3oc-2c1.
What is the InChIKey of S-(2-methyl-3-oxopentyl) N-(6-amino-9-phenylxanthen-3-ylidene)carbamothioate?
The InChIKey is QZMWRILCNZJUCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2O3S/c1-3-22(29)16(2)15-32-26(30)28-19-10-12-21-24(14-19)31-23-13-18(27)9-11-20(23)25(21)17-7-5-4-6-8-17/h4-14,16H,3,15,27H2,1-2H3.
What are the key properties of S-(2-methyl-3-oxopentyl) N-(6-amino-9-phenylxanthen-3-ylidene)carbamothioate?
S-(2-methyl-3-oxopentyl) N-(6-amino-9-phenylxanthen-3-ylidene)carbamothioate has a molecular weight of 444.56 g/mol, XLogP of 6.16, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-(2-methyl-3-oxopentyl) N-(6-amino-9-phenylxanthen-3-ylidene)carbamothioate is sourced from PubChem (CID 158673845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).