O-[[9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-ylidene]amino] benzenecarbothioate

C25H24N4OS — CID 73218659

IUPACO-[[9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-ylidene]amino] benzenecarbothioate
SMILESCc1nccn1CC1CCc2c(c3ccccc3n2C)C1=NOC(=S)c1ccccc1
InChIInChI=1S/C25H24N4OS/c1-17-26-14-15-29(17)16-19-12-13-22-23(20-10-6-7-11-21(20)28(22)2)24(19)27-30-25(31)18-8-4-3-5-9-18/h3-11,14-15,19H,12-13,16H2,1-2H3
InChIKeyGVAOAOXNHQFVCX-UHFFFAOYSA-N
MW428.56 g/mol
LogP5.04
Rot. Bonds4

About O-[[9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-ylidene]amino] benzenecarbothioate

O-[[9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-ylidene]amino] benzenecarbothioate (PubChem CID 73218659) has the molecular formula C25H24N4OS and a molecular weight of 428.56 g/mol. Its IUPAC name is O-[[9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-ylidene]amino] benzenecarbothioate.

Molecular Properties

Compound NameO-[[9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-ylidene]amino] benzenecarbothioate
PubChem CID73218659
Molecular FormulaC25H24N4OS
Molecular Weight428.56 g/mol
Exact Mass428.17
IUPAC NameO-[[9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-ylidene]amino] benzenecarbothioate
SMILESCc1nccn1CC1CCc2c(c3ccccc3n2C)C1=NOC(=S)c1ccccc1
InChIInChI=1S/C25H24N4OS/c1-17-26-14-15-29(17)16-19-12-13-22-23(20-10-6-7-11-21(20)28(22)2)24(19)27-30-25(31)18-8-4-3-5-9-18/h3-11,14-15,19H,12-13,16H2,1-2H3
InChIKeyGVAOAOXNHQFVCX-UHFFFAOYSA-N
XLogP5.04
TPSA44.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.56
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

[(Z)-[9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-ylidene]amino] acetate
CID 91058847
[[9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-ylidene]amino] cyclobutanecarboxylate
CID 73218567
(E)-N-methoxy-5-methyl-9-[(2-methylimidazol-1-yl)methyl]-6,7,8,9-tetrahydrocyclohepta[b]indol-10-imine
CID 143388427
N-[(4-fluorophenyl)methoxy]-9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-imine
CID 73218544
[(E)-[9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-ylidene]amino] 3-thiophen-3-ylprop-2-enoate
CID 140538679
bis(9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-one);hydrochloride
CID 160789760
ethane;9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-one
CID 142101652
N-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-imine
CID 76601200
[(E)-[5-methyl-9-[(2-methylimidazol-1-yl)methyl]-6,7,8,9-tetrahydrocyclohepta[b]indol-10-ylidene]amino] (2E)-2-propan-2-yloxyiminobutanoate
CID 143388449
(Z)-but-2-enedioic acid;9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-one
CID 70085150
calcium;9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-one;(2S,3S,4S,5R)-2,3,4,5-tetrahydroxyhexanedioate
CID 69305514
3-[(2-methylimidazol-1-yl)methyl]-9-(trideuteriomethyl)-2,3-dihydro-1H-carbazol-4-one;hydrochloride
CID 71751335

Frequently Asked Questions

What is the IUPAC name of O-[[9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-ylidene]amino] benzenecarbothioate?
The IUPAC name of O-[[9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-ylidene]amino] benzenecarbothioate (CID 73218659) is O-[[9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-ylidene]amino] benzenecarbothioate.
What is the SMILES notation for O-[[9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-ylidene]amino] benzenecarbothioate?
The canonical SMILES for O-[[9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-ylidene]amino] benzenecarbothioate is Cc1nccn1CC1CCc2c(c3ccccc3n2C)C1=NOC(=S)c1ccccc1.
What is the InChIKey of O-[[9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-ylidene]amino] benzenecarbothioate?
The InChIKey is GVAOAOXNHQFVCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4OS/c1-17-26-14-15-29(17)16-19-12-13-22-23(20-10-6-7-11-21(20)28(22)2)24(19)27-30-25(31)18-8-4-3-5-9-18/h3-11,14-15,19H,12-13,16H2,1-2H3.
What are the key properties of O-[[9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-ylidene]amino] benzenecarbothioate?
O-[[9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-ylidene]amino] benzenecarbothioate has a molecular weight of 428.56 g/mol, XLogP of 5.04, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for O-[[9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-ylidene]amino] benzenecarbothioate is sourced from PubChem (CID 73218659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).