N-[[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]carbamothioyl]adamantane-1-carboxamide

C26H29N3O3S2 — CID 54787520

IUPACN-[[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]carbamothioyl]adamantane-1-carboxamide
SMILESO=C(NC(=S)Nc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C26H29N3O3S2/c30-24(26-14-17-11-18(15-26)13-19(12-17)16-26)28-25(33)27-21-5-7-22(8-6-21)34(31,32)29-10-9-20-3-1-2-4-23(20)29/h1-8,17-19H,9-16H2,(H2,27,28,30,33)
InChIKeyJVAFICPUGLXHAP-UHFFFAOYSA-N
MW495.67 g/mol
LogP4.47
Rot. Bonds4

About N-[[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]carbamothioyl]adamantane-1-carboxamide

N-[[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]carbamothioyl]adamantane-1-carboxamide (PubChem CID 54787520) has the molecular formula C26H29N3O3S2 and a molecular weight of 495.67 g/mol. Its IUPAC name is N-[[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]carbamothioyl]adamantane-1-carboxamide.

Molecular Properties

Compound NameN-[[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]carbamothioyl]adamantane-1-carboxamide
PubChem CID54787520
Molecular FormulaC26H29N3O3S2
Molecular Weight495.67 g/mol
Exact Mass495.17
IUPAC NameN-[[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]carbamothioyl]adamantane-1-carboxamide
SMILESO=C(NC(=S)Nc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C26H29N3O3S2/c30-24(26-14-17-11-18(15-26)13-19(12-17)16-26)28-25(33)27-21-5-7-22(8-6-21)34(31,32)29-10-9-20-3-1-2-4-23(20)29/h1-8,17-19H,9-16H2,(H2,27,28,30,33)
InChIKeyJVAFICPUGLXHAP-UHFFFAOYSA-N
XLogP4.47
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.67
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-piperidin-1-ylsulfonylphenyl)carbamothioyl]adamantane-1-carboxamide
CID 54787521
N-[[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]carbamothioyl]-2-fluorobenzamide
CID 4950375
N-[[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]adamantane-1-carboxamide
CID 54784856
N-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]acetamide
CID 720099
1-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]-3-phenylurea
CID 1150802
2,4-dichloro-N-[[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]carbamothioyl]benzamide
CID 3521037
1-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]-3-(2-methylphenyl)thiourea
CID 25237349
N-[4-[(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]phenyl]adamantane-1-carboxamide
CID 51065942
1-[4-[(2R)-butan-2-yl]phenyl]-3-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]thiourea
CID 29057476
(E)-N-[[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]carbamothioyl]-3-(5-methylfuran-2-yl)prop-2-enamide
CID 6171404
2-butoxy-N-[[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]carbamothioyl]benzamide
CID 4941479
4-(2,3-dihydroindol-1-ylsulfonyl)benzoic acid
CID 856543

Frequently Asked Questions

What is the IUPAC name of N-[[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]carbamothioyl]adamantane-1-carboxamide?
The IUPAC name of N-[[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]carbamothioyl]adamantane-1-carboxamide (CID 54787520) is N-[[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]carbamothioyl]adamantane-1-carboxamide.
What is the SMILES notation for N-[[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]carbamothioyl]adamantane-1-carboxamide?
The canonical SMILES for N-[[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]carbamothioyl]adamantane-1-carboxamide is O=C(NC(=S)Nc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-[[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]carbamothioyl]adamantane-1-carboxamide?
The InChIKey is JVAFICPUGLXHAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O3S2/c30-24(26-14-17-11-18(15-26)13-19(12-17)16-26)28-25(33)27-21-5-7-22(8-6-21)34(31,32)29-10-9-20-3-1-2-4-23(20)29/h1-8,17-19H,9-16H2,(H2,27,28,30,33).
What are the key properties of N-[[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]carbamothioyl]adamantane-1-carboxamide?
N-[[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]carbamothioyl]adamantane-1-carboxamide has a molecular weight of 495.67 g/mol, XLogP of 4.47, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]carbamothioyl]adamantane-1-carboxamide is sourced from PubChem (CID 54787520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).