1-[[1-[(2,6-dichlorophenyl)methyl]-2-oxoindol-3-ylidene]amino]-1,3-dimethylthiourea

C18H16Cl2N4OS — CID 1253964

IUPAC1-[[1-[(2,6-dichlorophenyl)methyl]-2-oxoindol-3-ylidene]amino]-1,3-dimethylthiourea
SMILESCNC(=S)N(C)N=C1C(=O)N(Cc2c(Cl)cccc2Cl)c2ccccc21
InChIInChI=1S/C18H16Cl2N4OS/c1-21-18(26)23(2)22-16-11-6-3-4-9-15(11)24(17(16)25)10-12-13(19)7-5-8-14(12)20/h3-9H,10H2,1-2H3,(H,21,26)
InChIKeyOMLRQSQAINVHLI-UHFFFAOYSA-N
MW407.33 g/mol
LogP3.68
Rot. Bonds3

About 1-[[1-[(2,6-dichlorophenyl)methyl]-2-oxoindol-3-ylidene]amino]-1,3-dimethylthiourea

1-[[1-[(2,6-dichlorophenyl)methyl]-2-oxoindol-3-ylidene]amino]-1,3-dimethylthiourea (PubChem CID 1253964) has the molecular formula C18H16Cl2N4OS and a molecular weight of 407.33 g/mol. Its IUPAC name is 1-[[1-[(2,6-dichlorophenyl)methyl]-2-oxoindol-3-ylidene]amino]-1,3-dimethylthiourea.

Molecular Properties

Compound Name1-[[1-[(2,6-dichlorophenyl)methyl]-2-oxoindol-3-ylidene]amino]-1,3-dimethylthiourea
PubChem CID1253964
Molecular FormulaC18H16Cl2N4OS
Molecular Weight407.33 g/mol
Exact Mass406.04
IUPAC Name1-[[1-[(2,6-dichlorophenyl)methyl]-2-oxoindol-3-ylidene]amino]-1,3-dimethylthiourea
SMILESCNC(=S)N(C)N=C1C(=O)N(Cc2c(Cl)cccc2Cl)c2ccccc21
InChIInChI=1S/C18H16Cl2N4OS/c1-21-18(26)23(2)22-16-11-6-3-4-9-15(11)24(17(16)25)10-12-13(19)7-5-8-14(12)20/h3-9H,10H2,1-2H3,(H,21,26)
InChIKeyOMLRQSQAINVHLI-UHFFFAOYSA-N
XLogP3.68
TPSA47.94 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.33
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_isatin(189)', '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

(2E)-2-[1-(2,6-dichlorobenzyl)-2-oxo-1,2-dihydro-3H-indol-3-ylidene]-N,1-dimethylhydrazinecarbothioamide
CID 6859846
(3Z)-5-chloro-1-(diethylaminomethyl)-3-[[3-(2-phenylethyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]imino]indol-2-one
CID 76311856
1-Benzyl-3-(2-mercapto-1-imidazolylimino)-2,3-dihydro-2-indolone
CID 129798873
(NE)-N-[1-[(2,6-dichlorophenyl)methyl]-2-oxoindol-3-ylidene]-2-methylpropane-2-sulfonamide
CID 139047987
(3E)-3-[[3-(2-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]imino]-1H-indol-2-one
CID 139241729
1H-Indole, 1-[(2-chlorophenyl)methyl]-2,3-dihydro-3-[2-methyl-2-[(methylamino)carbonothioyl]hydrazono]-2-oxo-
CID 6859844
1-[(1-Hexyl-2-oxoindol-3-ylidene)amino]-1-phenylthiourea
CID 140887127
1-[[1-[(2-Chlorophenyl)methyl]-2-oxoindol-3-ylidene]amino]-1,3-dimethylthiourea
CID 1253673
3-(3,5-Dichlorophenyl)imino-1-(pyrrolidin-1-ium-1-ylmethyl)indol-2-one
CID 3319627
2-(1,2-Dihydro-1-methyl-2-oxo-3H-indol-3-ylidene)-N,1-dimethylhydrazinecarbothioamide
CID 3421714
3-(3,5-Dichlorophenyl)imino-1-(piperidin-1-ium-1-ylmethyl)indol-2-one
CID 5177048
1-[(Z)-[1-[(2-chlorophenyl)methyl]-2-oxoindol-3-ylidene]amino]-1,3-dimethylthiourea
CID 5497795

Frequently Asked Questions

What is the IUPAC name of 1-[[1-[(2,6-dichlorophenyl)methyl]-2-oxoindol-3-ylidene]amino]-1,3-dimethylthiourea?
The IUPAC name of 1-[[1-[(2,6-dichlorophenyl)methyl]-2-oxoindol-3-ylidene]amino]-1,3-dimethylthiourea (CID 1253964) is 1-[[1-[(2,6-dichlorophenyl)methyl]-2-oxoindol-3-ylidene]amino]-1,3-dimethylthiourea.
What is the SMILES notation for 1-[[1-[(2,6-dichlorophenyl)methyl]-2-oxoindol-3-ylidene]amino]-1,3-dimethylthiourea?
The canonical SMILES for 1-[[1-[(2,6-dichlorophenyl)methyl]-2-oxoindol-3-ylidene]amino]-1,3-dimethylthiourea is CNC(=S)N(C)N=C1C(=O)N(Cc2c(Cl)cccc2Cl)c2ccccc21.
What is the InChIKey of 1-[[1-[(2,6-dichlorophenyl)methyl]-2-oxoindol-3-ylidene]amino]-1,3-dimethylthiourea?
The InChIKey is OMLRQSQAINVHLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Cl2N4OS/c1-21-18(26)23(2)22-16-11-6-3-4-9-15(11)24(17(16)25)10-12-13(19)7-5-8-14(12)20/h3-9H,10H2,1-2H3,(H,21,26).
What are the key properties of 1-[[1-[(2,6-dichlorophenyl)methyl]-2-oxoindol-3-ylidene]amino]-1,3-dimethylthiourea?
1-[[1-[(2,6-dichlorophenyl)methyl]-2-oxoindol-3-ylidene]amino]-1,3-dimethylthiourea has a molecular weight of 407.33 g/mol, XLogP of 3.68, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-[(2,6-dichlorophenyl)methyl]-2-oxoindol-3-ylidene]amino]-1,3-dimethylthiourea is sourced from PubChem (CID 1253964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).