2-chloro-N-[3-[(Z)-[[(2R)-1-methoxypropan-2-yl]carbamothioylhydrazinylidene]methyl]phenyl]benzamide

C19H21ClN4O2S — CID 9176139

IUPAC2-chloro-N-[3-[(Z)-[[(2R)-1-methoxypropan-2-yl]carbamothioylhydrazinylidene]methyl]phenyl]benzamide
SMILESCOC[C@@H](C)NC(=S)N/N=C\c1cccc(NC(=O)c2ccccc2Cl)c1
InChIInChI=1S/C19H21ClN4O2S/c1-13(12-26-2)22-19(27)24-21-11-14-6-5-7-15(10-14)23-18(25)16-8-3-4-9-17(16)20/h3-11,13H,12H2,1-2H3,(H,23,25)(H2,22,24,27)/b21-11-/t13-/m1/s1
InChIKeyGOQHMLDAYURREL-PJICWNCHSA-N
MW404.92 g/mol
LogP3.43
Rot. Bonds7

About 2-chloro-N-[3-[(Z)-[[(2R)-1-methoxypropan-2-yl]carbamothioylhydrazinylidene]methyl]phenyl]benzamide

2-chloro-N-[3-[(Z)-[[(2R)-1-methoxypropan-2-yl]carbamothioylhydrazinylidene]methyl]phenyl]benzamide (PubChem CID 9176139) has the molecular formula C19H21ClN4O2S and a molecular weight of 404.92 g/mol. Its IUPAC name is 2-chloro-N-[3-[(Z)-[[(2R)-1-methoxypropan-2-yl]carbamothioylhydrazinylidene]methyl]phenyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[3-[(Z)-[[(2R)-1-methoxypropan-2-yl]carbamothioylhydrazinylidene]methyl]phenyl]benzamide
PubChem CID9176139
Molecular FormulaC19H21ClN4O2S
Molecular Weight404.92 g/mol
Exact Mass404.11
IUPAC Name2-chloro-N-[3-[(Z)-[[(2R)-1-methoxypropan-2-yl]carbamothioylhydrazinylidene]methyl]phenyl]benzamide
SMILESCOC[C@@H](C)NC(=S)N/N=C\c1cccc(NC(=O)c2ccccc2Cl)c1
InChIInChI=1S/C19H21ClN4O2S/c1-13(12-26-2)22-19(27)24-21-11-14-6-5-7-15(10-14)23-18(25)16-8-3-4-9-17(16)20/h3-11,13H,12H2,1-2H3,(H,23,25)(H2,22,24,27)/b21-11-/t13-/m1/s1
InChIKeyGOQHMLDAYURREL-PJICWNCHSA-N
XLogP3.43
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.92
LogP ≤ 53.43
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'}

Analyze 2-chloro-N-[3-[(Z)-[[(2R)-1-methoxypropan-2-yl]carbamothioylhydrazinylidene]methyl]phenyl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[4-[(Z)-[[(2S)-1-methoxypropan-2-yl]carbamothioylhydrazinylidene]methyl]phenyl]acetamide
CID 9175754
2-chloro-N-[3-[(E)-[(2-phenylacetyl)hydrazinylidene]methyl]phenyl]benzamide
CID 46803956
1-[(Z)-(2,3-dichlorophenyl)methylideneamino]-3-[(2S)-1-methoxypropan-2-yl]thiourea
CID 9175874
2-chloro-N-[3-[(E)-ethoxyiminomethyl]phenyl]benzamide
CID 46654984
2-chloro-N-[3-[(E)-[[2-(2-methoxyanilino)acetyl]hydrazinylidene]methyl]phenyl]benzamide
CID 42991489
1-[(2S)-1-methoxypropan-2-yl]-3-[(Z)-(3-prop-2-enoxyphenyl)methylideneamino]thiourea
CID 9175686
1-[(Z)-[3-methoxy-4-(2-methylpropoxy)phenyl]methylideneamino]-3-[(2S)-1-methoxypropan-2-yl]thiourea
CID 9176136
N-[(Z)-[3-[(2-chlorobenzoyl)amino]phenyl]methylideneamino]-1H-pyrrole-2-carboxamide
CID 9026189
2-chloro-N-[3-(2-methoxyethoxy)phenyl]benzamide
CID 17169773
1-[(E)-(4-hydroxyphenyl)methylideneamino]-3-[(2S)-1-methoxypropan-2-yl]thiourea
CID 135784660
1-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-3-[(2S)-1-methoxypropan-2-yl]thiourea
CID 135784696
1-[(Z)-(3-bromo-4-methoxyphenyl)methylideneamino]-3-[(2R)-1-methoxypropan-2-yl]thiourea
CID 9176173

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[3-[(Z)-[[(2R)-1-methoxypropan-2-yl]carbamothioylhydrazinylidene]methyl]phenyl]benzamide?
The IUPAC name of 2-chloro-N-[3-[(Z)-[[(2R)-1-methoxypropan-2-yl]carbamothioylhydrazinylidene]methyl]phenyl]benzamide (CID 9176139) is 2-chloro-N-[3-[(Z)-[[(2R)-1-methoxypropan-2-yl]carbamothioylhydrazinylidene]methyl]phenyl]benzamide.
What is the SMILES notation for 2-chloro-N-[3-[(Z)-[[(2R)-1-methoxypropan-2-yl]carbamothioylhydrazinylidene]methyl]phenyl]benzamide?
The canonical SMILES for 2-chloro-N-[3-[(Z)-[[(2R)-1-methoxypropan-2-yl]carbamothioylhydrazinylidene]methyl]phenyl]benzamide is COC[C@@H](C)NC(=S)N/N=C\c1cccc(NC(=O)c2ccccc2Cl)c1.
What is the InChIKey of 2-chloro-N-[3-[(Z)-[[(2R)-1-methoxypropan-2-yl]carbamothioylhydrazinylidene]methyl]phenyl]benzamide?
The InChIKey is GOQHMLDAYURREL-PJICWNCHSA-N. The full InChI is InChI=1S/C19H21ClN4O2S/c1-13(12-26-2)22-19(27)24-21-11-14-6-5-7-15(10-14)23-18(25)16-8-3-4-9-17(16)20/h3-11,13H,12H2,1-2H3,(H,23,25)(H2,22,24,27)/b21-11-/t13-/m1/s1.
What are the key properties of 2-chloro-N-[3-[(Z)-[[(2R)-1-methoxypropan-2-yl]carbamothioylhydrazinylidene]methyl]phenyl]benzamide?
2-chloro-N-[3-[(Z)-[[(2R)-1-methoxypropan-2-yl]carbamothioylhydrazinylidene]methyl]phenyl]benzamide has a molecular weight of 404.92 g/mol, XLogP of 3.43, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[3-[(Z)-[[(2R)-1-methoxypropan-2-yl]carbamothioylhydrazinylidene]methyl]phenyl]benzamide is sourced from PubChem (CID 9176139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).