(Z)-1-[(E)-2-[[4-(benzylamino)-1,2,5-thiadiazol-3-yl]amino]ethenyl]sulfanyl-N-tert-butyl-2-hydroxy-N-methylprop-1-ene-1-sulfinamide

C19H27N5O2S3 — CID 143076947

IUPAC(Z)-1-[(E)-2-[[4-(benzylamino)-1,2,5-thiadiazol-3-yl]amino]ethenyl]sulfanyl-N-tert-butyl-2-hydroxy-N-methylprop-1-ene-1-sulfinamide
SMILESC/C(O)=C(\S/C=C/Nc1nsnc1NCc1ccccc1)S(=O)N(C)C(C)(C)C
InChIInChI=1S/C19H27N5O2S3/c1-14(25)18(29(26)24(5)19(2,3)4)27-12-11-20-16-17(23-28-22-16)21-13-15-9-7-6-8-10-15/h6-12,25H,13H2,1-5H3,(H,20,22)(H,21,23)/b12-11+,18-14-
InChIKeyYHBDCWUAPUPVRQ-RWVXMSMHSA-N
MW453.66 g/mol
LogP4.91
Rot. Bonds9

About (Z)-1-[(E)-2-[[4-(benzylamino)-1,2,5-thiadiazol-3-yl]amino]ethenyl]sulfanyl-N-tert-butyl-2-hydroxy-N-methylprop-1-ene-1-sulfinamide

(Z)-1-[(E)-2-[[4-(benzylamino)-1,2,5-thiadiazol-3-yl]amino]ethenyl]sulfanyl-N-tert-butyl-2-hydroxy-N-methylprop-1-ene-1-sulfinamide (PubChem CID 143076947) has the molecular formula C19H27N5O2S3 and a molecular weight of 453.66 g/mol. Its IUPAC name is (Z)-1-[(E)-2-[[4-(benzylamino)-1,2,5-thiadiazol-3-yl]amino]ethenyl]sulfanyl-N-tert-butyl-2-hydroxy-N-methylprop-1-ene-1-sulfinamide.

Molecular Properties

Compound Name(Z)-1-[(E)-2-[[4-(benzylamino)-1,2,5-thiadiazol-3-yl]amino]ethenyl]sulfanyl-N-tert-butyl-2-hydroxy-N-methylprop-1-ene-1-sulfinamide
PubChem CID143076947
Molecular FormulaC19H27N5O2S3
Molecular Weight453.66 g/mol
Exact Mass453.13
IUPAC Name(Z)-1-[(E)-2-[[4-(benzylamino)-1,2,5-thiadiazol-3-yl]amino]ethenyl]sulfanyl-N-tert-butyl-2-hydroxy-N-methylprop-1-ene-1-sulfinamide
SMILESC/C(O)=C(\S/C=C/Nc1nsnc1NCc1ccccc1)S(=O)N(C)C(C)(C)C
InChIInChI=1S/C19H27N5O2S3/c1-14(25)18(29(26)24(5)19(2,3)4)27-12-11-20-16-17(23-28-22-16)21-13-15-9-7-6-8-10-15/h6-12,25H,13H2,1-5H3,(H,20,22)(H,21,23)/b12-11+,18-14-
InChIKeyYHBDCWUAPUPVRQ-RWVXMSMHSA-N
XLogP4.91
TPSA90.38 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.66
LogP ≤ 54.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Analyze (Z)-1-[(E)-2-[[4-(benzylamino)-1,2,5-thiadiazol-3-yl]amino]ethenyl]sulfanyl-N-tert-butyl-2-hydroxy-N-methylprop-1-ene-1-sulfinamide with MolForge

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Related Compounds

3-[[4-(benzylamino)-1,2,5-thiadiazol-3-yl]amino]-6-tert-butyl-2-hydroxy-N,N-dimethylbenzamide;ethane;2-methylpropane
CID 143076907
N-benzyl-2-[(4-chloro-1,2,5-thiadiazol-3-yl)amino]acetamide
CID 106193043
(2E)-N-benzyl-5-methylhexa-2,4-diene-3-sulfinamide
CID 145373436
3-benzyl-1-hydroxy-1-methylurea
CID 22900753
6-N-benzyl-4-N,4-N-dimethyl-5-nitrosopyrimidine-4,6-diamine
CID 24880508
2-methyl-N-[(2R)-3-oxo-1-phenylbutan-2-yl]propane-2-sulfinamide
CID 102140135
2-(benzylamino)-N,N,2-trimethylpropanamide;hydrochloride
CID 115618466
N'-[4-(benzylamino)phenyl]acetohydrazide
CID 21427829
N-benzyl-6-chloro-2-methyl-5-prop-2-enylpyrimidin-4-amine
CID 854382
2-N,4-N,6-N-tribenzyl-1,3,5-triazine-2,4,6-triamine
CID 11372871
diethyl 3,6-bis(benzylamino)pyrazine-2,5-dicarboxylate
CID 15404215
2-amino-4-(benzylamino)thieno[2,3-d]pyrimidine-6-carbaldehyde;methoxymethane
CID 143009743

Frequently Asked Questions

What is the IUPAC name of (Z)-1-[(E)-2-[[4-(benzylamino)-1,2,5-thiadiazol-3-yl]amino]ethenyl]sulfanyl-N-tert-butyl-2-hydroxy-N-methylprop-1-ene-1-sulfinamide?
The IUPAC name of (Z)-1-[(E)-2-[[4-(benzylamino)-1,2,5-thiadiazol-3-yl]amino]ethenyl]sulfanyl-N-tert-butyl-2-hydroxy-N-methylprop-1-ene-1-sulfinamide (CID 143076947) is (Z)-1-[(E)-2-[[4-(benzylamino)-1,2,5-thiadiazol-3-yl]amino]ethenyl]sulfanyl-N-tert-butyl-2-hydroxy-N-methylprop-1-ene-1-sulfinamide.
What is the SMILES notation for (Z)-1-[(E)-2-[[4-(benzylamino)-1,2,5-thiadiazol-3-yl]amino]ethenyl]sulfanyl-N-tert-butyl-2-hydroxy-N-methylprop-1-ene-1-sulfinamide?
The canonical SMILES for (Z)-1-[(E)-2-[[4-(benzylamino)-1,2,5-thiadiazol-3-yl]amino]ethenyl]sulfanyl-N-tert-butyl-2-hydroxy-N-methylprop-1-ene-1-sulfinamide is C/C(O)=C(\S/C=C/Nc1nsnc1NCc1ccccc1)S(=O)N(C)C(C)(C)C.
What is the InChIKey of (Z)-1-[(E)-2-[[4-(benzylamino)-1,2,5-thiadiazol-3-yl]amino]ethenyl]sulfanyl-N-tert-butyl-2-hydroxy-N-methylprop-1-ene-1-sulfinamide?
The InChIKey is YHBDCWUAPUPVRQ-RWVXMSMHSA-N. The full InChI is InChI=1S/C19H27N5O2S3/c1-14(25)18(29(26)24(5)19(2,3)4)27-12-11-20-16-17(23-28-22-16)21-13-15-9-7-6-8-10-15/h6-12,25H,13H2,1-5H3,(H,20,22)(H,21,23)/b12-11+,18-14-.
What are the key properties of (Z)-1-[(E)-2-[[4-(benzylamino)-1,2,5-thiadiazol-3-yl]amino]ethenyl]sulfanyl-N-tert-butyl-2-hydroxy-N-methylprop-1-ene-1-sulfinamide?
(Z)-1-[(E)-2-[[4-(benzylamino)-1,2,5-thiadiazol-3-yl]amino]ethenyl]sulfanyl-N-tert-butyl-2-hydroxy-N-methylprop-1-ene-1-sulfinamide has a molecular weight of 453.66 g/mol, XLogP of 4.91, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-[(E)-2-[[4-(benzylamino)-1,2,5-thiadiazol-3-yl]amino]ethenyl]sulfanyl-N-tert-butyl-2-hydroxy-N-methylprop-1-ene-1-sulfinamide is sourced from PubChem (CID 143076947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).