1-amino-3-[(Z)-[(4S)-4-(1,3-benzoxazol-2-yl)-1-(2-ethyl-6-methylphenyl)-2,5,6-trioxopiperidin-3-ylidene]amino]thiourea

C22H20N6O4S — CID 97298473

IUPAC1-amino-3-[(Z)-[(4S)-4-(1,3-benzoxazol-2-yl)-1-(2-ethyl-6-methylphenyl)-2,5,6-trioxopiperidin-3-ylidene]amino]thiourea
SMILESCCc1cccc(C)c1N1C(=O)C(=O)[C@H](c2nc3ccccc3o2)/C(=N/NC(=S)NN)C1=O
InChIInChI=1S/C22H20N6O4S/c1-3-12-8-6-7-11(2)17(12)28-20(30)16(26-27-22(33)25-23)15(18(29)21(28)31)19-24-13-9-4-5-10-14(13)32-19/h4-10,15H,3,23H2,1-2H3,(H2,25,27,33)/b26-16-/t15-/m1/s1
InChIKeyLABLVXYDAPCUIC-UYLNCSMPSA-N
MW464.51 g/mol
LogP1.62
Rot. Bonds4

About 1-amino-3-[(Z)-[(4S)-4-(1,3-benzoxazol-2-yl)-1-(2-ethyl-6-methylphenyl)-2,5,6-trioxopiperidin-3-ylidene]amino]thiourea

1-amino-3-[(Z)-[(4S)-4-(1,3-benzoxazol-2-yl)-1-(2-ethyl-6-methylphenyl)-2,5,6-trioxopiperidin-3-ylidene]amino]thiourea (PubChem CID 97298473) has the molecular formula C22H20N6O4S and a molecular weight of 464.51 g/mol. Its IUPAC name is 1-amino-3-[(Z)-[(4S)-4-(1,3-benzoxazol-2-yl)-1-(2-ethyl-6-methylphenyl)-2,5,6-trioxopiperidin-3-ylidene]amino]thiourea.

Molecular Properties

Compound Name1-amino-3-[(Z)-[(4S)-4-(1,3-benzoxazol-2-yl)-1-(2-ethyl-6-methylphenyl)-2,5,6-trioxopiperidin-3-ylidene]amino]thiourea
PubChem CID97298473
Molecular FormulaC22H20N6O4S
Molecular Weight464.51 g/mol
Exact Mass464.13
IUPAC Name1-amino-3-[(Z)-[(4S)-4-(1,3-benzoxazol-2-yl)-1-(2-ethyl-6-methylphenyl)-2,5,6-trioxopiperidin-3-ylidene]amino]thiourea
SMILESCCc1cccc(C)c1N1C(=O)C(=O)[C@H](c2nc3ccccc3o2)/C(=N/NC(=S)NN)C1=O
InChIInChI=1S/C22H20N6O4S/c1-3-12-8-6-7-11(2)17(12)28-20(30)16(26-27-22(33)25-23)15(18(29)21(28)31)19-24-13-9-4-5-10-14(13)32-19/h4-10,15H,3,23H2,1-2H3,(H2,25,27,33)/b26-16-/t15-/m1/s1
InChIKeyLABLVXYDAPCUIC-UYLNCSMPSA-N
XLogP1.62
TPSA142.92 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.51
LogP ≤ 51.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-amino-3-[(E)-[4-(1,3-benzoxazol-2-yl)-1-(2-ethyl-6-methylphenyl)-2,5,6-trioxopiperidin-3-ylidene]amino]thiourea
CID 5464919
N-[(E)-[4-(1,3-benzoxazol-2-yl)-1-(4-chlorophenyl)-2,5,6-trioxopiperidin-3-ylidene]amino]-2-cyanoacetamide
CID 5387384
(5Z)-4-(1,3-benzoxazol-2-yl)-1-(2-ethoxyphenyl)-5-hydrazinylidenepiperidine-2,3,6-trione
CID 5387446
2-(2-ethyl-6-methylphenyl)-5-hydroxyisoindole-1,3-dione
CID 86159842
4-(1,3-benzoxazol-2-yl)-N-ethylpiperidine-1-carbothioamide
CID 43815862
2-(1,3-benzoxazol-2-ylsulfanyl)-N-(2-ethyl-6-methylphenyl)propanamide
CID 23886481
4-(1,3-benzoxazol-2-yl)-N-(2-ethylphenyl)piperidine-1-carboxamide
CID 1429802
4-(1,3-benzoxazol-2-yl)-N-(2,6-dimethylphenyl)piperidine-1-carboxamide
CID 644531
1,3-benzoxazol-2-yl propanoate
CID 57266328
(2R)-N-[N'-(1,3-benzoxazol-2-yl)carbamimidoyl]-2-(1,3-dioxoisoindol-2-yl)butanamide
CID 2334439
4-[4-(1,3-benzoxazol-2-yl)piperidine-1-carbonyl]-1-(2-ethylphenyl)pyrrolidin-2-one
CID 55330126
ethyl 2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxoacetate
CID 21007968

Frequently Asked Questions

What is the IUPAC name of 1-amino-3-[(Z)-[(4S)-4-(1,3-benzoxazol-2-yl)-1-(2-ethyl-6-methylphenyl)-2,5,6-trioxopiperidin-3-ylidene]amino]thiourea?
The IUPAC name of 1-amino-3-[(Z)-[(4S)-4-(1,3-benzoxazol-2-yl)-1-(2-ethyl-6-methylphenyl)-2,5,6-trioxopiperidin-3-ylidene]amino]thiourea (CID 97298473) is 1-amino-3-[(Z)-[(4S)-4-(1,3-benzoxazol-2-yl)-1-(2-ethyl-6-methylphenyl)-2,5,6-trioxopiperidin-3-ylidene]amino]thiourea.
What is the SMILES notation for 1-amino-3-[(Z)-[(4S)-4-(1,3-benzoxazol-2-yl)-1-(2-ethyl-6-methylphenyl)-2,5,6-trioxopiperidin-3-ylidene]amino]thiourea?
The canonical SMILES for 1-amino-3-[(Z)-[(4S)-4-(1,3-benzoxazol-2-yl)-1-(2-ethyl-6-methylphenyl)-2,5,6-trioxopiperidin-3-ylidene]amino]thiourea is CCc1cccc(C)c1N1C(=O)C(=O)[C@H](c2nc3ccccc3o2)/C(=N/NC(=S)NN)C1=O.
What is the InChIKey of 1-amino-3-[(Z)-[(4S)-4-(1,3-benzoxazol-2-yl)-1-(2-ethyl-6-methylphenyl)-2,5,6-trioxopiperidin-3-ylidene]amino]thiourea?
The InChIKey is LABLVXYDAPCUIC-UYLNCSMPSA-N. The full InChI is InChI=1S/C22H20N6O4S/c1-3-12-8-6-7-11(2)17(12)28-20(30)16(26-27-22(33)25-23)15(18(29)21(28)31)19-24-13-9-4-5-10-14(13)32-19/h4-10,15H,3,23H2,1-2H3,(H2,25,27,33)/b26-16-/t15-/m1/s1.
What are the key properties of 1-amino-3-[(Z)-[(4S)-4-(1,3-benzoxazol-2-yl)-1-(2-ethyl-6-methylphenyl)-2,5,6-trioxopiperidin-3-ylidene]amino]thiourea?
1-amino-3-[(Z)-[(4S)-4-(1,3-benzoxazol-2-yl)-1-(2-ethyl-6-methylphenyl)-2,5,6-trioxopiperidin-3-ylidene]amino]thiourea has a molecular weight of 464.51 g/mol, XLogP of 1.62, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-[(Z)-[(4S)-4-(1,3-benzoxazol-2-yl)-1-(2-ethyl-6-methylphenyl)-2,5,6-trioxopiperidin-3-ylidene]amino]thiourea is sourced from PubChem (CID 97298473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).