N-[4-[(Z)-[[(2S)-1-methoxypropan-2-yl]carbamothioylhydrazinylidene]methyl]phenyl]acetamide

C14H20N4O2S — CID 9175754

IUPACN-[4-[(Z)-[[(2S)-1-methoxypropan-2-yl]carbamothioylhydrazinylidene]methyl]phenyl]acetamide
SMILESCOC[C@H](C)NC(=S)N/N=C\c1ccc(NC(C)=O)cc1
InChIInChI=1S/C14H20N4O2S/c1-10(9-20-3)16-14(21)18-15-8-12-4-6-13(7-5-12)17-11(2)19/h4-8,10H,9H2,1-3H3,(H,17,19)(H2,16,18,21)/b15-8-/t10-/m0/s1
InChIKeyUPFZMLYXECFHHU-SOOGHKCXSA-N
MW308.41 g/mol
LogP1.48
Rot. Bonds6

About N-[4-[(Z)-[[(2S)-1-methoxypropan-2-yl]carbamothioylhydrazinylidene]methyl]phenyl]acetamide

N-[4-[(Z)-[[(2S)-1-methoxypropan-2-yl]carbamothioylhydrazinylidene]methyl]phenyl]acetamide (PubChem CID 9175754) has the molecular formula C14H20N4O2S and a molecular weight of 308.41 g/mol. Its IUPAC name is N-[4-[(Z)-[[(2S)-1-methoxypropan-2-yl]carbamothioylhydrazinylidene]methyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[(Z)-[[(2S)-1-methoxypropan-2-yl]carbamothioylhydrazinylidene]methyl]phenyl]acetamide
PubChem CID9175754
Molecular FormulaC14H20N4O2S
Molecular Weight308.41 g/mol
Exact Mass308.13
IUPAC NameN-[4-[(Z)-[[(2S)-1-methoxypropan-2-yl]carbamothioylhydrazinylidene]methyl]phenyl]acetamide
SMILESCOC[C@H](C)NC(=S)N/N=C\c1ccc(NC(C)=O)cc1
InChIInChI=1S/C14H20N4O2S/c1-10(9-20-3)16-14(21)18-15-8-12-4-6-13(7-5-12)17-11(2)19/h4-8,10H,9H2,1-3H3,(H,17,19)(H2,16,18,21)/b15-8-/t10-/m0/s1
InChIKeyUPFZMLYXECFHHU-SOOGHKCXSA-N
XLogP1.48
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.41
LogP ≤ 51.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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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Related Compounds

1-[(E)-(4-hydroxyphenyl)methylideneamino]-3-[(2S)-1-methoxypropan-2-yl]thiourea
CID 135784660
1-[(2R)-1-methoxypropan-2-yl]-3-[(Z)-(4-methylsulfanylphenyl)methylideneamino]thiourea
CID 9176021
1-[(Z)-(4-butoxyphenyl)methylideneamino]-3-[(2S)-1-methoxypropan-2-yl]thiourea
CID 9175911
1-[(Z)-(3-bromo-4-methoxyphenyl)methylideneamino]-3-[(2R)-1-methoxypropan-2-yl]thiourea
CID 9176173
1-[(Z)-(3-bromo-4-methoxyphenyl)methylideneamino]-3-[(2S)-1-methoxypropan-2-yl]thiourea
CID 9176172
2-chloro-N-[3-[(Z)-[[(2R)-1-methoxypropan-2-yl]carbamothioylhydrazinylidene]methyl]phenyl]benzamide
CID 9176139
1-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-3-[(2S)-1-methoxypropan-2-yl]thiourea
CID 135784696
1-[(Z)-[3-methoxy-4-(2-methylpropoxy)phenyl]methylideneamino]-3-[(2S)-1-methoxypropan-2-yl]thiourea
CID 9176136
N-[4-[(E)-[(4-hydroxyphenyl)carbamothioylhydrazinylidene]methyl]phenyl]acetamide
CID 143848723
1-[(2R)-1-methoxypropan-2-yl]-3-[(Z)-(2,4,6-trimethylphenyl)methylideneamino]thiourea
CID 9176040
1-[(Z)-(2,3-dichlorophenyl)methylideneamino]-3-[(2S)-1-methoxypropan-2-yl]thiourea
CID 9175874
1-[(Z)-(2-fluorophenyl)methylideneamino]-3-[(2R)-1-methoxypropan-2-yl]thiourea
CID 9175967

Frequently Asked Questions

What is the IUPAC name of N-[4-[(Z)-[[(2S)-1-methoxypropan-2-yl]carbamothioylhydrazinylidene]methyl]phenyl]acetamide?
The IUPAC name of N-[4-[(Z)-[[(2S)-1-methoxypropan-2-yl]carbamothioylhydrazinylidene]methyl]phenyl]acetamide (CID 9175754) is N-[4-[(Z)-[[(2S)-1-methoxypropan-2-yl]carbamothioylhydrazinylidene]methyl]phenyl]acetamide.
What is the SMILES notation for N-[4-[(Z)-[[(2S)-1-methoxypropan-2-yl]carbamothioylhydrazinylidene]methyl]phenyl]acetamide?
The canonical SMILES for N-[4-[(Z)-[[(2S)-1-methoxypropan-2-yl]carbamothioylhydrazinylidene]methyl]phenyl]acetamide is COC[C@H](C)NC(=S)N/N=C\c1ccc(NC(C)=O)cc1.
What is the InChIKey of N-[4-[(Z)-[[(2S)-1-methoxypropan-2-yl]carbamothioylhydrazinylidene]methyl]phenyl]acetamide?
The InChIKey is UPFZMLYXECFHHU-SOOGHKCXSA-N. The full InChI is InChI=1S/C14H20N4O2S/c1-10(9-20-3)16-14(21)18-15-8-12-4-6-13(7-5-12)17-11(2)19/h4-8,10H,9H2,1-3H3,(H,17,19)(H2,16,18,21)/b15-8-/t10-/m0/s1.
What are the key properties of N-[4-[(Z)-[[(2S)-1-methoxypropan-2-yl]carbamothioylhydrazinylidene]methyl]phenyl]acetamide?
N-[4-[(Z)-[[(2S)-1-methoxypropan-2-yl]carbamothioylhydrazinylidene]methyl]phenyl]acetamide has a molecular weight of 308.41 g/mol, XLogP of 1.48, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(Z)-[[(2S)-1-methoxypropan-2-yl]carbamothioylhydrazinylidene]methyl]phenyl]acetamide is sourced from PubChem (CID 9175754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).