[(E)-[(2S)-1-[(4-chlorocyclohexyl)methyl]-2,3-dihydroindol-2-yl]methylideneamino]thiourea

C17H23ClN4S — CID 142921386

IUPAC[(E)-[(2S)-1-[(4-chlorocyclohexyl)methyl]-2,3-dihydroindol-2-yl]methylideneamino]thiourea
SMILESNC(=S)N/N=C/[C@@H]1Cc2ccccc2N1CC1CCC(Cl)CC1
InChIInChI=1S/C17H23ClN4S/c18-14-7-5-12(6-8-14)11-22-15(10-20-21-17(19)23)9-13-3-1-2-4-16(13)22/h1-4,10,12,14-15H,5-9,11H2,(H3,19,21,23)/b20-10+/t12?,14?,15-/m0/s1
InChIKeyFSXJSJHGVZNMRJ-QAHBSKNOSA-N
MW350.92 g/mol
LogP3.03
Rot. Bonds4

About [(E)-[(2S)-1-[(4-chlorocyclohexyl)methyl]-2,3-dihydroindol-2-yl]methylideneamino]thiourea

[(E)-[(2S)-1-[(4-chlorocyclohexyl)methyl]-2,3-dihydroindol-2-yl]methylideneamino]thiourea (PubChem CID 142921386) has the molecular formula C17H23ClN4S and a molecular weight of 350.92 g/mol. Its IUPAC name is [(E)-[(2S)-1-[(4-chlorocyclohexyl)methyl]-2,3-dihydroindol-2-yl]methylideneamino]thiourea.

Molecular Properties

Compound Name[(E)-[(2S)-1-[(4-chlorocyclohexyl)methyl]-2,3-dihydroindol-2-yl]methylideneamino]thiourea
PubChem CID142921386
Molecular FormulaC17H23ClN4S
Molecular Weight350.92 g/mol
Exact Mass350.13
IUPAC Name[(E)-[(2S)-1-[(4-chlorocyclohexyl)methyl]-2,3-dihydroindol-2-yl]methylideneamino]thiourea
SMILESNC(=S)N/N=C/[C@@H]1Cc2ccccc2N1CC1CCC(Cl)CC1
InChIInChI=1S/C17H23ClN4S/c18-14-7-5-12(6-8-14)11-22-15(10-20-21-17(19)23)9-13-3-1-2-4-16(13)22/h1-4,10,12,14-15H,5-9,11H2,(H3,19,21,23)/b20-10+/t12?,14?,15-/m0/s1
InChIKeyFSXJSJHGVZNMRJ-QAHBSKNOSA-N
XLogP3.03
TPSA53.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.92
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

1-(cyclopropylmethyl)-2,3-dihydroindole-2-carbaldehyde
CID 115106309
(2S)-1-(piperidin-4-ylmethyl)-2,3-dihydroindole-2-carboxamide;hydrochloride
CID 119930985
3-[1-(cyclobutylmethyl)-2,3-dihydroindol-2-yl]-2-methylpropanoic acid
CID 115106341
[1-(cyclopentylmethyl)-2,3-dihydroindol-2-yl]methanamine
CID 115106249
1-[1-(cyclobutylmethyl)-2,3-dihydroindol-2-yl]ethanone
CID 115106312
2-[1-(cyclobutylmethyl)-2,3-dihydroindol-2-yl]ethanol
CID 115106208
1-(cyclopropylmethyl)-3,4-dihydro-2H-quinoline-3-carboxylic acid
CID 106902942
N-methyl-1-[1-(oxan-4-ylmethyl)-2,3-dihydroindol-2-yl]propan-2-amine
CID 115106288
(2S)-1-benzyl-2,3-dihydroindole-2-carbaldehyde
CID 59912246
[[5-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]furan-2-yl]methylideneamino]thiourea
CID 76572534
2-(2-methyl-2,3-dihydroindol-1-yl)acetamide
CID 22200023
3-[1-(oxan-4-ylmethyl)-2,3-dihydroindol-2-yl]propanoic acid
CID 115106344

Frequently Asked Questions

What is the IUPAC name of [(E)-[(2S)-1-[(4-chlorocyclohexyl)methyl]-2,3-dihydroindol-2-yl]methylideneamino]thiourea?
The IUPAC name of [(E)-[(2S)-1-[(4-chlorocyclohexyl)methyl]-2,3-dihydroindol-2-yl]methylideneamino]thiourea (CID 142921386) is [(E)-[(2S)-1-[(4-chlorocyclohexyl)methyl]-2,3-dihydroindol-2-yl]methylideneamino]thiourea.
What is the SMILES notation for [(E)-[(2S)-1-[(4-chlorocyclohexyl)methyl]-2,3-dihydroindol-2-yl]methylideneamino]thiourea?
The canonical SMILES for [(E)-[(2S)-1-[(4-chlorocyclohexyl)methyl]-2,3-dihydroindol-2-yl]methylideneamino]thiourea is NC(=S)N/N=C/[C@@H]1Cc2ccccc2N1CC1CCC(Cl)CC1.
What is the InChIKey of [(E)-[(2S)-1-[(4-chlorocyclohexyl)methyl]-2,3-dihydroindol-2-yl]methylideneamino]thiourea?
The InChIKey is FSXJSJHGVZNMRJ-QAHBSKNOSA-N. The full InChI is InChI=1S/C17H23ClN4S/c18-14-7-5-12(6-8-14)11-22-15(10-20-21-17(19)23)9-13-3-1-2-4-16(13)22/h1-4,10,12,14-15H,5-9,11H2,(H3,19,21,23)/b20-10+/t12?,14?,15-/m0/s1.
What are the key properties of [(E)-[(2S)-1-[(4-chlorocyclohexyl)methyl]-2,3-dihydroindol-2-yl]methylideneamino]thiourea?
[(E)-[(2S)-1-[(4-chlorocyclohexyl)methyl]-2,3-dihydroindol-2-yl]methylideneamino]thiourea has a molecular weight of 350.92 g/mol, XLogP of 3.03, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[(2S)-1-[(4-chlorocyclohexyl)methyl]-2,3-dihydroindol-2-yl]methylideneamino]thiourea is sourced from PubChem (CID 142921386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).