1-[(7S)-4-bromo-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]-3-cyclohexylthiourea

C27H33BrN2O5S — CID 50943472

IUPAC1-[(7S)-4-bromo-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]-3-cyclohexylthiourea
SMILESCOc1c(Br)c2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NC(=S)NC1CCCCC1)CC2
InChIInChI=1S/C27H33BrN2O5S/c1-32-21-13-11-16-18(14-20(21)31)19(30-27(36)29-15-8-6-5-7-9-15)12-10-17-22(16)24(33-2)26(35-4)25(34-3)23(17)28/h11,13-15,19H,5-10,12H2,1-4H3,(H2,29,30,36)/t19-/m0/s1
InChIKeyOKXXBCRLDHQECL-IBGZPJMESA-N
MW577.54 g/mol
LogP5.29
Rot. Bonds6

About 1-[(7S)-4-bromo-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]-3-cyclohexylthiourea

1-[(7S)-4-bromo-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]-3-cyclohexylthiourea (PubChem CID 50943472) has the molecular formula C27H33BrN2O5S and a molecular weight of 577.54 g/mol. Its IUPAC name is 1-[(7S)-4-bromo-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]-3-cyclohexylthiourea.

Molecular Properties

Compound Name1-[(7S)-4-bromo-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]-3-cyclohexylthiourea
PubChem CID50943472
Molecular FormulaC27H33BrN2O5S
Molecular Weight577.54 g/mol
Exact Mass576.13
IUPAC Name1-[(7S)-4-bromo-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]-3-cyclohexylthiourea
SMILESCOc1c(Br)c2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NC(=S)NC1CCCCC1)CC2
InChIInChI=1S/C27H33BrN2O5S/c1-32-21-13-11-16-18(14-20(21)31)19(30-27(36)29-15-8-6-5-7-9-15)12-10-17-22(16)24(33-2)26(35-4)25(34-3)23(17)28/h11,13-15,19H,5-10,12H2,1-4H3,(H2,29,30,36)/t19-/m0/s1
InChIKeyOKXXBCRLDHQECL-IBGZPJMESA-N
XLogP5.29
TPSA78.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.54
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[(7S)-4-bromo-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]-3-cyclohexylthiourea with MolForge

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Related Compounds

3-[(7S)-4-bromo-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]-1,1-diethylurea
CID 50943315
N-[(7S)-4-chloro-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]cyclohexanecarboxamide
CID 90665426
N-[(7S)-4-iodo-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
CID 53248963
N-[(7S)-4-amino-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
CID 50943541
N-[(7S)-4-fluoro-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
CID 50943468
N-[(7S)-4-chloro-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]piperidine-1-carbothioamide
CID 50943010
N-[(7S)-4-chloro-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]pyridine-4-carboxamide
CID 50943703
N-[(7S)-4-chloro-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]-2,4,6-trimethylbenzamide
CID 50943237
[(7R)-7-acetamido-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-4-yl]methyl 4-chlorobutanoate
CID 58715627
ethyl N-[[(7S)-7-acetamido-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-4-yl]methyl]carbamate
CID 11329520
N-[(7S)-4-chloro-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]-2-phenoxyacetamide
CID 50943788
calcium;hydride;N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
CID 174772575

Frequently Asked Questions

What is the IUPAC name of 1-[(7S)-4-bromo-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]-3-cyclohexylthiourea?
The IUPAC name of 1-[(7S)-4-bromo-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]-3-cyclohexylthiourea (CID 50943472) is 1-[(7S)-4-bromo-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]-3-cyclohexylthiourea.
What is the SMILES notation for 1-[(7S)-4-bromo-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]-3-cyclohexylthiourea?
The canonical SMILES for 1-[(7S)-4-bromo-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]-3-cyclohexylthiourea is COc1c(Br)c2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NC(=S)NC1CCCCC1)CC2.
What is the InChIKey of 1-[(7S)-4-bromo-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]-3-cyclohexylthiourea?
The InChIKey is OKXXBCRLDHQECL-IBGZPJMESA-N. The full InChI is InChI=1S/C27H33BrN2O5S/c1-32-21-13-11-16-18(14-20(21)31)19(30-27(36)29-15-8-6-5-7-9-15)12-10-17-22(16)24(33-2)26(35-4)25(34-3)23(17)28/h11,13-15,19H,5-10,12H2,1-4H3,(H2,29,30,36)/t19-/m0/s1.
What are the key properties of 1-[(7S)-4-bromo-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]-3-cyclohexylthiourea?
1-[(7S)-4-bromo-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]-3-cyclohexylthiourea has a molecular weight of 577.54 g/mol, XLogP of 5.29, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(7S)-4-bromo-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]-3-cyclohexylthiourea is sourced from PubChem (CID 50943472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).