1-[(Z)-(2,3-dichlorophenyl)methylideneamino]-3-[(2S)-1-methoxypropan-2-yl]thiourea

C12H15Cl2N3OS — CID 9175874

IUPAC1-[(Z)-(2,3-dichlorophenyl)methylideneamino]-3-[(2S)-1-methoxypropan-2-yl]thiourea
SMILESCOC[C@H](C)NC(=S)N/N=C\c1cccc(Cl)c1Cl
InChIInChI=1S/C12H15Cl2N3OS/c1-8(7-18-2)16-12(19)17-15-6-9-4-3-5-10(13)11(9)14/h3-6,8H,7H2,1-2H3,(H2,16,17,19)/b15-6-/t8-/m0/s1
InChIKeyXTXCTSNZKPUNRM-ZAAMMXGNSA-N
MW320.25 g/mol
LogP2.83
Rot. Bonds5

About 1-[(Z)-(2,3-dichlorophenyl)methylideneamino]-3-[(2S)-1-methoxypropan-2-yl]thiourea

1-[(Z)-(2,3-dichlorophenyl)methylideneamino]-3-[(2S)-1-methoxypropan-2-yl]thiourea (PubChem CID 9175874) has the molecular formula C12H15Cl2N3OS and a molecular weight of 320.25 g/mol. Its IUPAC name is 1-[(Z)-(2,3-dichlorophenyl)methylideneamino]-3-[(2S)-1-methoxypropan-2-yl]thiourea.

Molecular Properties

Compound Name1-[(Z)-(2,3-dichlorophenyl)methylideneamino]-3-[(2S)-1-methoxypropan-2-yl]thiourea
PubChem CID9175874
Molecular FormulaC12H15Cl2N3OS
Molecular Weight320.25 g/mol
Exact Mass319.03
IUPAC Name1-[(Z)-(2,3-dichlorophenyl)methylideneamino]-3-[(2S)-1-methoxypropan-2-yl]thiourea
SMILESCOC[C@H](C)NC(=S)N/N=C\c1cccc(Cl)c1Cl
InChIInChI=1S/C12H15Cl2N3OS/c1-8(7-18-2)16-12(19)17-15-6-9-4-3-5-10(13)11(9)14/h3-6,8H,7H2,1-2H3,(H2,16,17,19)/b15-6-/t8-/m0/s1
InChIKeyXTXCTSNZKPUNRM-ZAAMMXGNSA-N
XLogP2.83
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.25
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[(Z)-(2-fluorophenyl)methylideneamino]-3-[(2R)-1-methoxypropan-2-yl]thiourea
CID 9175967
1-[(Z)-(2,3-dimethoxyphenyl)methylideneamino]-3-[(2R)-1-methoxypropan-2-yl]thiourea
CID 9175791
1-[(E)-(4-hydroxyphenyl)methylideneamino]-3-[(2S)-1-methoxypropan-2-yl]thiourea
CID 135784660
2-chloro-N-[3-[(Z)-[[(2R)-1-methoxypropan-2-yl]carbamothioylhydrazinylidene]methyl]phenyl]benzamide
CID 9176139
1-[(Z)-(2-chloro-7-methylquinolin-3-yl)methylideneamino]-3-[(2S)-1-methoxypropan-2-yl]thiourea
CID 9176176
N-[4-[(Z)-[[(2S)-1-methoxypropan-2-yl]carbamothioylhydrazinylidene]methyl]phenyl]acetamide
CID 9175754
1-[(2R)-1-methoxypropan-2-yl]-3-[(Z)-(2,4,6-trimethylphenyl)methylideneamino]thiourea
CID 9176040
N-[(Z)-(2,3-dichlorophenyl)methylideneamino]acetamide
CID 6294643
3-(2,3-dichlorophenyl)-N-(1-methoxypropan-2-yl)prop-2-enamide
CID 75616541
1-[(2R)-1-methoxypropan-2-yl]-3-[(Z)-(4-methylsulfanylphenyl)methylideneamino]thiourea
CID 9176021
1-[(2S)-1-methoxypropan-2-yl]-3-[(Z)-(3-prop-2-enoxyphenyl)methylideneamino]thiourea
CID 9175686
N-[(E)-(2,3-dichlorophenyl)methylideneamino]propanamide
CID 154646210

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-(2,3-dichlorophenyl)methylideneamino]-3-[(2S)-1-methoxypropan-2-yl]thiourea?
The IUPAC name of 1-[(Z)-(2,3-dichlorophenyl)methylideneamino]-3-[(2S)-1-methoxypropan-2-yl]thiourea (CID 9175874) is 1-[(Z)-(2,3-dichlorophenyl)methylideneamino]-3-[(2S)-1-methoxypropan-2-yl]thiourea.
What is the SMILES notation for 1-[(Z)-(2,3-dichlorophenyl)methylideneamino]-3-[(2S)-1-methoxypropan-2-yl]thiourea?
The canonical SMILES for 1-[(Z)-(2,3-dichlorophenyl)methylideneamino]-3-[(2S)-1-methoxypropan-2-yl]thiourea is COC[C@H](C)NC(=S)N/N=C\c1cccc(Cl)c1Cl.
What is the InChIKey of 1-[(Z)-(2,3-dichlorophenyl)methylideneamino]-3-[(2S)-1-methoxypropan-2-yl]thiourea?
The InChIKey is XTXCTSNZKPUNRM-ZAAMMXGNSA-N. The full InChI is InChI=1S/C12H15Cl2N3OS/c1-8(7-18-2)16-12(19)17-15-6-9-4-3-5-10(13)11(9)14/h3-6,8H,7H2,1-2H3,(H2,16,17,19)/b15-6-/t8-/m0/s1.
What are the key properties of 1-[(Z)-(2,3-dichlorophenyl)methylideneamino]-3-[(2S)-1-methoxypropan-2-yl]thiourea?
1-[(Z)-(2,3-dichlorophenyl)methylideneamino]-3-[(2S)-1-methoxypropan-2-yl]thiourea has a molecular weight of 320.25 g/mol, XLogP of 2.83, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-(2,3-dichlorophenyl)methylideneamino]-3-[(2S)-1-methoxypropan-2-yl]thiourea is sourced from PubChem (CID 9175874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).