S-[[(E)-(2,6-dichlorophenyl)methylideneamino]-methylamino] carbamothioate

C9H9Cl2N3OS — CID 175215501

IUPACS-[[(E)-(2,6-dichlorophenyl)methylideneamino]-methylamino] carbamothioate
SMILESCN(/N=C/c1c(Cl)cccc1Cl)SC(N)=O
InChIInChI=1S/C9H9Cl2N3OS/c1-14(16-9(12)15)13-5-6-7(10)3-2-4-8(6)11/h2-5H,1H3,(H2,12,15)/b13-5+
InChIKeyGKAXWZWKAIMDKJ-WLRTZDKTSA-N
MW278.16 g/mol
LogP2.99
Rot. Bonds3

About S-[[(E)-(2,6-dichlorophenyl)methylideneamino]-methylamino] carbamothioate

S-[[(E)-(2,6-dichlorophenyl)methylideneamino]-methylamino] carbamothioate (PubChem CID 175215501) has the molecular formula C9H9Cl2N3OS and a molecular weight of 278.16 g/mol. Its IUPAC name is S-[[(E)-(2,6-dichlorophenyl)methylideneamino]-methylamino] carbamothioate.

Molecular Properties

Compound NameS-[[(E)-(2,6-dichlorophenyl)methylideneamino]-methylamino] carbamothioate
PubChem CID175215501
Molecular FormulaC9H9Cl2N3OS
Molecular Weight278.16 g/mol
Exact Mass276.98
IUPAC NameS-[[(E)-(2,6-dichlorophenyl)methylideneamino]-methylamino] carbamothioate
SMILESCN(/N=C/c1c(Cl)cccc1Cl)SC(N)=O
InChIInChI=1S/C9H9Cl2N3OS/c1-14(16-9(12)15)13-5-6-7(10)3-2-4-8(6)11/h2-5H,1H3,(H2,12,15)/b13-5+
InChIKeyGKAXWZWKAIMDKJ-WLRTZDKTSA-N
XLogP2.99
TPSA58.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.16
LogP ≤ 52.99
H-Bond Donors ≤ 51
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': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze S-[[(E)-(2,6-dichlorophenyl)methylideneamino]-methylamino] carbamothioate 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

[(E)-(2,6-dichlorophenyl)methylideneamino] acetate
CID 165348151
N-[(Z)-(2,6-dichlorophenyl)methylideneamino]-N-methylaniline
CID 7584047
2-[(2,6-dichlorophenyl)methylideneamino]oxybutanamide
CID 57093096
methyl N'-[(E)-(2,6-dichlorophenyl)methylideneamino]carbamimidothioate
CID 172916516
1,2-dichlorobenzene;1,1-dimethylurea
CID 161139113
N-carbamimidoyl-N-[(E)-(2-chloro-6-methoxyphenyl)methylideneamino]acetamide
CID 146217354
N-[amino(dimethylamino)methylidene]-3-(2-chloro-6-methylphenyl)prop-2-enamide
CID 159702567
N-carbamimidoyl-N-[(E)-[2-chloro-6-(trifluoromethyl)phenyl]methylideneamino]acetamide
CID 146217334
N-[(E)-(2,6-dichlorophenyl)methylideneamino]-2-methylpropanamide
CID 14593053
2-[[(2,6-dichlorophenyl)methylideneamino]-(3-sulfanylpropanoyl)amino]acetic acid
CID 173394583
1-[(2,6-dichlorophenyl)methylideneamino]ethanol
CID 56981300
2-[(E)-(2,6-dichlorophenyl)methylideneamino]-1-hydroxyguanidine
CID 10060509

Frequently Asked Questions

What is the IUPAC name of S-[[(E)-(2,6-dichlorophenyl)methylideneamino]-methylamino] carbamothioate?
The IUPAC name of S-[[(E)-(2,6-dichlorophenyl)methylideneamino]-methylamino] carbamothioate (CID 175215501) is S-[[(E)-(2,6-dichlorophenyl)methylideneamino]-methylamino] carbamothioate.
What is the SMILES notation for S-[[(E)-(2,6-dichlorophenyl)methylideneamino]-methylamino] carbamothioate?
The canonical SMILES for S-[[(E)-(2,6-dichlorophenyl)methylideneamino]-methylamino] carbamothioate is CN(/N=C/c1c(Cl)cccc1Cl)SC(N)=O.
What is the InChIKey of S-[[(E)-(2,6-dichlorophenyl)methylideneamino]-methylamino] carbamothioate?
The InChIKey is GKAXWZWKAIMDKJ-WLRTZDKTSA-N. The full InChI is InChI=1S/C9H9Cl2N3OS/c1-14(16-9(12)15)13-5-6-7(10)3-2-4-8(6)11/h2-5H,1H3,(H2,12,15)/b13-5+.
What are the key properties of S-[[(E)-(2,6-dichlorophenyl)methylideneamino]-methylamino] carbamothioate?
S-[[(E)-(2,6-dichlorophenyl)methylideneamino]-methylamino] carbamothioate has a molecular weight of 278.16 g/mol, XLogP of 2.99, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[[(E)-(2,6-dichlorophenyl)methylideneamino]-methylamino] carbamothioate is sourced from PubChem (CID 175215501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).