1-[5-tert-butyl-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-2-ylidene]-3-cyano-2-[(2S)-3-methylbutan-2-yl]guanidine

C19H31N5OS — CID 91555147

IUPAC1-[5-tert-butyl-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-2-ylidene]-3-cyano-2-[(2S)-3-methylbutan-2-yl]guanidine
SMILESCC(C)[C@H](C)/N=C(/N=c1sc(C(C)(C)C)cn1C[C@H]1CCCO1)NC#N
InChIInChI=1S/C19H31N5OS/c1-13(2)14(3)22-17(21-12-20)23-18-24(10-15-8-7-9-25-15)11-16(26-18)19(4,5)6/h11,13-15H,7-10H2,1-6H3,(H,21,22)/t14-,15+/m0/s1
InChIKeyCSCGFTVPAVQXER-LSDHHAIUSA-N
MW377.56 g/mol
LogP3.40
Rot. Bonds4

About 1-[5-tert-butyl-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-2-ylidene]-3-cyano-2-[(2S)-3-methylbutan-2-yl]guanidine

1-[5-tert-butyl-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-2-ylidene]-3-cyano-2-[(2S)-3-methylbutan-2-yl]guanidine (PubChem CID 91555147) has the molecular formula C19H31N5OS and a molecular weight of 377.56 g/mol. Its IUPAC name is 1-[5-tert-butyl-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-2-ylidene]-3-cyano-2-[(2S)-3-methylbutan-2-yl]guanidine.

Molecular Properties

Compound Name1-[5-tert-butyl-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-2-ylidene]-3-cyano-2-[(2S)-3-methylbutan-2-yl]guanidine
PubChem CID91555147
Molecular FormulaC19H31N5OS
Molecular Weight377.56 g/mol
Exact Mass377.22
IUPAC Name1-[5-tert-butyl-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-2-ylidene]-3-cyano-2-[(2S)-3-methylbutan-2-yl]guanidine
SMILESCC(C)[C@H](C)/N=C(/N=c1sc(C(C)(C)C)cn1C[C@H]1CCCO1)NC#N
InChIInChI=1S/C19H31N5OS/c1-13(2)14(3)22-17(21-12-20)23-18-24(10-15-8-7-9-25-15)11-16(26-18)19(4,5)6/h11,13-15H,7-10H2,1-6H3,(H,21,22)/t14-,15+/m0/s1
InChIKeyCSCGFTVPAVQXER-LSDHHAIUSA-N
XLogP3.40
TPSA74.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.56
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[5-tert-butyl-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-2-ylidene]-3-cyano-2-[(2S)-3-methylbutan-2-yl]guanidine?
The IUPAC name of 1-[5-tert-butyl-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-2-ylidene]-3-cyano-2-[(2S)-3-methylbutan-2-yl]guanidine (CID 91555147) is 1-[5-tert-butyl-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-2-ylidene]-3-cyano-2-[(2S)-3-methylbutan-2-yl]guanidine.
What is the SMILES notation for 1-[5-tert-butyl-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-2-ylidene]-3-cyano-2-[(2S)-3-methylbutan-2-yl]guanidine?
The canonical SMILES for 1-[5-tert-butyl-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-2-ylidene]-3-cyano-2-[(2S)-3-methylbutan-2-yl]guanidine is CC(C)[C@H](C)/N=C(/N=c1sc(C(C)(C)C)cn1C[C@H]1CCCO1)NC#N.
What is the InChIKey of 1-[5-tert-butyl-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-2-ylidene]-3-cyano-2-[(2S)-3-methylbutan-2-yl]guanidine?
The InChIKey is CSCGFTVPAVQXER-LSDHHAIUSA-N. The full InChI is InChI=1S/C19H31N5OS/c1-13(2)14(3)22-17(21-12-20)23-18-24(10-15-8-7-9-25-15)11-16(26-18)19(4,5)6/h11,13-15H,7-10H2,1-6H3,(H,21,22)/t14-,15+/m0/s1.
What are the key properties of 1-[5-tert-butyl-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-2-ylidene]-3-cyano-2-[(2S)-3-methylbutan-2-yl]guanidine?
1-[5-tert-butyl-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-2-ylidene]-3-cyano-2-[(2S)-3-methylbutan-2-yl]guanidine has a molecular weight of 377.56 g/mol, XLogP of 3.40, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-tert-butyl-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-2-ylidene]-3-cyano-2-[(2S)-3-methylbutan-2-yl]guanidine is sourced from PubChem (CID 91555147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).