1-[(Z)-[1-[(2-chlorophenyl)methyl]-2-oxoindol-3-ylidene]amino]-1,3-dimethylthiourea

C18H17ClN4OS — CID 5497795

IUPAC1-[(Z)-[1-[(2-chlorophenyl)methyl]-2-oxoindol-3-ylidene]amino]-1,3-dimethylthiourea
SMILESCNC(=S)N(C)/N=C1\C(=O)N(Cc2ccccc2Cl)c2ccccc21
InChIInChI=1S/C18H17ClN4OS/c1-20-18(25)22(2)21-16-13-8-4-6-10-15(13)23(17(16)24)11-12-7-3-5-9-14(12)19/h3-10H,11H2,1-2H3,(H,20,25)/b21-16-
InChIKeyLXPARMCJJHKUHI-PGMHBOJBSA-N
MW372.88 g/mol
LogP3.03
Rot. Bonds3

About 1-[(Z)-[1-[(2-chlorophenyl)methyl]-2-oxoindol-3-ylidene]amino]-1,3-dimethylthiourea

1-[(Z)-[1-[(2-chlorophenyl)methyl]-2-oxoindol-3-ylidene]amino]-1,3-dimethylthiourea (PubChem CID 5497795) has the molecular formula C18H17ClN4OS and a molecular weight of 372.88 g/mol. Its IUPAC name is 1-[(Z)-[1-[(2-chlorophenyl)methyl]-2-oxoindol-3-ylidene]amino]-1,3-dimethylthiourea.

Molecular Properties

Compound Name1-[(Z)-[1-[(2-chlorophenyl)methyl]-2-oxoindol-3-ylidene]amino]-1,3-dimethylthiourea
PubChem CID5497795
Molecular FormulaC18H17ClN4OS
Molecular Weight372.88 g/mol
Exact Mass372.08
IUPAC Name1-[(Z)-[1-[(2-chlorophenyl)methyl]-2-oxoindol-3-ylidene]amino]-1,3-dimethylthiourea
SMILESCNC(=S)N(C)/N=C1\C(=O)N(Cc2ccccc2Cl)c2ccccc21
InChIInChI=1S/C18H17ClN4OS/c1-20-18(25)22(2)21-16-13-8-4-6-10-15(13)23(17(16)24)11-12-7-3-5-9-14(12)19/h3-10H,11H2,1-2H3,(H,20,25)/b21-16-
InChIKeyLXPARMCJJHKUHI-PGMHBOJBSA-N
XLogP3.03
TPSA47.94 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.88
LogP ≤ 53.03
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)-3-[[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]imino]-1H-indol-2-one
CID 135956500
(3Z)-5-chloro-1-(diethylaminomethyl)-3-[[3-(2-phenylethyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]imino]indol-2-one
CID 76311856
(3Z)-1-(diethylaminomethyl)-3-[[3-(2-phenylethyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]imino]indol-2-one
CID 76322750
(3Z)-5-chloro-3-[[3-(2-phenylethyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]imino]-1-(piperidin-1-ylmethyl)indol-2-one
CID 76333569
1-[[1-[(2,6-Dichlorophenyl)methyl]-2-oxoindol-3-ylidene]amino]-1,3-dimethylthiourea
CID 1253964
1-methylindole-2,3-dione 3-(N-methylthiosemicarbazone)
CID 3399938
1-Benzyl-3-(2-mercapto-1-imidazolylimino)-2,3-dihydro-2-indolone
CID 129798873
(3E)-3-[[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]imino]-1H-indol-2-one
CID 135794867
(3E)-3-[[3-(2-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]imino]-1H-indol-2-one
CID 139241729
(3E)-3-[(Z)-(2-chloro-6-fluorophenyl)methylidenehydrazinylidene]-1-methylindol-2-one
CID 9213896
1H-Indole, 1-[(2-chlorophenyl)methyl]-2,3-dihydro-3-[2-methyl-2-[(methylamino)carbonothioyl]hydrazono]-2-oxo-
CID 6859844

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-[1-[(2-chlorophenyl)methyl]-2-oxoindol-3-ylidene]amino]-1,3-dimethylthiourea?
The IUPAC name of 1-[(Z)-[1-[(2-chlorophenyl)methyl]-2-oxoindol-3-ylidene]amino]-1,3-dimethylthiourea (CID 5497795) is 1-[(Z)-[1-[(2-chlorophenyl)methyl]-2-oxoindol-3-ylidene]amino]-1,3-dimethylthiourea.
What is the SMILES notation for 1-[(Z)-[1-[(2-chlorophenyl)methyl]-2-oxoindol-3-ylidene]amino]-1,3-dimethylthiourea?
The canonical SMILES for 1-[(Z)-[1-[(2-chlorophenyl)methyl]-2-oxoindol-3-ylidene]amino]-1,3-dimethylthiourea is CNC(=S)N(C)/N=C1\C(=O)N(Cc2ccccc2Cl)c2ccccc21.
What is the InChIKey of 1-[(Z)-[1-[(2-chlorophenyl)methyl]-2-oxoindol-3-ylidene]amino]-1,3-dimethylthiourea?
The InChIKey is LXPARMCJJHKUHI-PGMHBOJBSA-N. The full InChI is InChI=1S/C18H17ClN4OS/c1-20-18(25)22(2)21-16-13-8-4-6-10-15(13)23(17(16)24)11-12-7-3-5-9-14(12)19/h3-10H,11H2,1-2H3,(H,20,25)/b21-16-.
What are the key properties of 1-[(Z)-[1-[(2-chlorophenyl)methyl]-2-oxoindol-3-ylidene]amino]-1,3-dimethylthiourea?
1-[(Z)-[1-[(2-chlorophenyl)methyl]-2-oxoindol-3-ylidene]amino]-1,3-dimethylthiourea has a molecular weight of 372.88 g/mol, XLogP of 3.03, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-[1-[(2-chlorophenyl)methyl]-2-oxoindol-3-ylidene]amino]-1,3-dimethylthiourea is sourced from PubChem (CID 5497795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).