N-[4-[(Z)-[[(2R)-1-methoxypropan-2-yl]carbamothioylhydrazinylidene]methyl]-1,3-thiazol-2-yl]-N-phenylacetamide

C17H21N5O2S2 — CID 9175719

IUPACN-[4-[(Z)-[[(2R)-1-methoxypropan-2-yl]carbamothioylhydrazinylidene]methyl]-1,3-thiazol-2-yl]-N-phenylacetamide
SMILESCOC[C@@H](C)NC(=S)N/N=C\c1csc(N(C(C)=O)c2ccccc2)n1
InChIInChI=1S/C17H21N5O2S2/c1-12(10-24-3)19-16(25)21-18-9-14-11-26-17(20-14)22(13(2)23)15-7-5-4-6-8-15/h4-9,11-12H,10H2,1-3H3,(H2,19,21,25)/b18-9-/t12-/m1/s1
InChIKeyHCTYIGDSGYENNS-HALGXTDHSA-N
MW391.52 g/mol
LogP2.66
Rot. Bonds7

About N-[4-[(Z)-[[(2R)-1-methoxypropan-2-yl]carbamothioylhydrazinylidene]methyl]-1,3-thiazol-2-yl]-N-phenylacetamide

N-[4-[(Z)-[[(2R)-1-methoxypropan-2-yl]carbamothioylhydrazinylidene]methyl]-1,3-thiazol-2-yl]-N-phenylacetamide (PubChem CID 9175719) has the molecular formula C17H21N5O2S2 and a molecular weight of 391.52 g/mol. Its IUPAC name is N-[4-[(Z)-[[(2R)-1-methoxypropan-2-yl]carbamothioylhydrazinylidene]methyl]-1,3-thiazol-2-yl]-N-phenylacetamide.

Molecular Properties

Compound NameN-[4-[(Z)-[[(2R)-1-methoxypropan-2-yl]carbamothioylhydrazinylidene]methyl]-1,3-thiazol-2-yl]-N-phenylacetamide
PubChem CID9175719
Molecular FormulaC17H21N5O2S2
Molecular Weight391.52 g/mol
Exact Mass391.11
IUPAC NameN-[4-[(Z)-[[(2R)-1-methoxypropan-2-yl]carbamothioylhydrazinylidene]methyl]-1,3-thiazol-2-yl]-N-phenylacetamide
SMILESCOC[C@@H](C)NC(=S)N/N=C\c1csc(N(C(C)=O)c2ccccc2)n1
InChIInChI=1S/C17H21N5O2S2/c1-12(10-24-3)19-16(25)21-18-9-14-11-26-17(20-14)22(13(2)23)15-7-5-4-6-8-15/h4-9,11-12H,10H2,1-3H3,(H2,19,21,25)/b18-9-/t12-/m1/s1
InChIKeyHCTYIGDSGYENNS-HALGXTDHSA-N
XLogP2.66
TPSA78.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.52
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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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Frequently Asked Questions

What is the IUPAC name of N-[4-[(Z)-[[(2R)-1-methoxypropan-2-yl]carbamothioylhydrazinylidene]methyl]-1,3-thiazol-2-yl]-N-phenylacetamide?
The IUPAC name of N-[4-[(Z)-[[(2R)-1-methoxypropan-2-yl]carbamothioylhydrazinylidene]methyl]-1,3-thiazol-2-yl]-N-phenylacetamide (CID 9175719) is N-[4-[(Z)-[[(2R)-1-methoxypropan-2-yl]carbamothioylhydrazinylidene]methyl]-1,3-thiazol-2-yl]-N-phenylacetamide.
What is the SMILES notation for N-[4-[(Z)-[[(2R)-1-methoxypropan-2-yl]carbamothioylhydrazinylidene]methyl]-1,3-thiazol-2-yl]-N-phenylacetamide?
The canonical SMILES for N-[4-[(Z)-[[(2R)-1-methoxypropan-2-yl]carbamothioylhydrazinylidene]methyl]-1,3-thiazol-2-yl]-N-phenylacetamide is COC[C@@H](C)NC(=S)N/N=C\c1csc(N(C(C)=O)c2ccccc2)n1.
What is the InChIKey of N-[4-[(Z)-[[(2R)-1-methoxypropan-2-yl]carbamothioylhydrazinylidene]methyl]-1,3-thiazol-2-yl]-N-phenylacetamide?
The InChIKey is HCTYIGDSGYENNS-HALGXTDHSA-N. The full InChI is InChI=1S/C17H21N5O2S2/c1-12(10-24-3)19-16(25)21-18-9-14-11-26-17(20-14)22(13(2)23)15-7-5-4-6-8-15/h4-9,11-12H,10H2,1-3H3,(H2,19,21,25)/b18-9-/t12-/m1/s1.
What are the key properties of N-[4-[(Z)-[[(2R)-1-methoxypropan-2-yl]carbamothioylhydrazinylidene]methyl]-1,3-thiazol-2-yl]-N-phenylacetamide?
N-[4-[(Z)-[[(2R)-1-methoxypropan-2-yl]carbamothioylhydrazinylidene]methyl]-1,3-thiazol-2-yl]-N-phenylacetamide has a molecular weight of 391.52 g/mol, XLogP of 2.66, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(Z)-[[(2R)-1-methoxypropan-2-yl]carbamothioylhydrazinylidene]methyl]-1,3-thiazol-2-yl]-N-phenylacetamide is sourced from PubChem (CID 9175719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).