1-(2-adamantyl)-1-[(2-oxo-1H-indol-3-ylidene)amino]thiourea

C19H22N4OS — CID 155920001

IUPAC1-(2-adamantyl)-1-[(2-oxo-1H-indol-3-ylidene)amino]thiourea
SMILESNC(=S)N(N=C1C(=O)Nc2ccccc21)C1C2CC3CC(C2)CC1C3
InChIInChI=1S/C19H22N4OS/c20-19(25)23(17-12-6-10-5-11(8-12)9-13(17)7-10)22-16-14-3-1-2-4-15(14)21-18(16)24/h1-4,10-13,17H,5-9H2,(H2,20,25)(H,21,22,24)
InChIKeyPYTARYMDZHQLHC-UHFFFAOYSA-N
MW354.48 g/mol
LogP2.71
Rot. Bonds2

About 1-(2-adamantyl)-1-[(2-oxo-1H-indol-3-ylidene)amino]thiourea

1-(2-adamantyl)-1-[(2-oxo-1H-indol-3-ylidene)amino]thiourea (PubChem CID 155920001) has the molecular formula C19H22N4OS and a molecular weight of 354.48 g/mol. Its IUPAC name is 1-(2-adamantyl)-1-[(2-oxo-1H-indol-3-ylidene)amino]thiourea.

Molecular Properties

Compound Name1-(2-adamantyl)-1-[(2-oxo-1H-indol-3-ylidene)amino]thiourea
PubChem CID155920001
Molecular FormulaC19H22N4OS
Molecular Weight354.48 g/mol
Exact Mass354.15
IUPAC Name1-(2-adamantyl)-1-[(2-oxo-1H-indol-3-ylidene)amino]thiourea
SMILESNC(=S)N(N=C1C(=O)Nc2ccccc21)C1C2CC3CC(C2)CC1C3
InChIInChI=1S/C19H22N4OS/c20-19(25)23(17-12-6-10-5-11(8-12)9-13(17)7-10)22-16-14-3-1-2-4-15(14)21-18(16)24/h1-4,10-13,17H,5-9H2,(H2,20,25)(H,21,22,24)
InChIKeyPYTARYMDZHQLHC-UHFFFAOYSA-N
XLogP2.71
TPSA70.72 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.48
LogP ≤ 52.71
H-Bond Donors ≤ 52
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

5-ethyl-1H-indole-2,3-dione 3-(N,N'-dimethylthiosemicarbazone)
CID 135446721
1-[(5-ethyl-2-oxo-1H-indol-3-ylidene)amino]-1,3-dimethylthiourea
CID 135430091
(3Z)-3-[[3-(2-phenylethyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]imino]-1H-indol-2-one
CID 136241509
1-Benzyl-3-(2-mercapto-1-imidazolylimino)-2,3-dihydro-2-indolone
CID 129798873
(3E)-3-[(3-phenyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)imino]-1H-indol-2-one
CID 139241728
1,3-dimethyl-1-[(2-oxo-1H-indol-3-ylidene)amino]thiourea
CID 135544504
(2Z)-N,1-dimethyl-2-(2-oxo-1,2-dihydro-3H-indol-3-ylidene)hydrazinecarbothioamide
CID 135646941
1-methyl-1-[(Z)-(2-oxo-1H-indol-3-ylidene)amino]thiourea
CID 135822611
2-Methyl-1-(2-oxoindolin-3-ylidene)-3-thiosemicarbazide
CID 136663410
2,4-Dimethyl-1-(2-oxoindolin-3-ylidene)-3-thiosemicarbazide
CID 136665063
1-methyl-1-[(2-oxo-1H-indol-3-ylidene)amino]thiourea
CID 136914456
1-[[1-(2-Cyclohexylethyl)-2-oxoindol-3-ylidene]amino]-1-phenylthiourea
CID 89686949

Frequently Asked Questions

What is the IUPAC name of 1-(2-adamantyl)-1-[(2-oxo-1H-indol-3-ylidene)amino]thiourea?
The IUPAC name of 1-(2-adamantyl)-1-[(2-oxo-1H-indol-3-ylidene)amino]thiourea (CID 155920001) is 1-(2-adamantyl)-1-[(2-oxo-1H-indol-3-ylidene)amino]thiourea.
What is the SMILES notation for 1-(2-adamantyl)-1-[(2-oxo-1H-indol-3-ylidene)amino]thiourea?
The canonical SMILES for 1-(2-adamantyl)-1-[(2-oxo-1H-indol-3-ylidene)amino]thiourea is NC(=S)N(N=C1C(=O)Nc2ccccc21)C1C2CC3CC(C2)CC1C3.
What is the InChIKey of 1-(2-adamantyl)-1-[(2-oxo-1H-indol-3-ylidene)amino]thiourea?
The InChIKey is PYTARYMDZHQLHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4OS/c20-19(25)23(17-12-6-10-5-11(8-12)9-13(17)7-10)22-16-14-3-1-2-4-15(14)21-18(16)24/h1-4,10-13,17H,5-9H2,(H2,20,25)(H,21,22,24).
What are the key properties of 1-(2-adamantyl)-1-[(2-oxo-1H-indol-3-ylidene)amino]thiourea?
1-(2-adamantyl)-1-[(2-oxo-1H-indol-3-ylidene)amino]thiourea has a molecular weight of 354.48 g/mol, XLogP of 2.71, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-adamantyl)-1-[(2-oxo-1H-indol-3-ylidene)amino]thiourea is sourced from PubChem (CID 155920001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).