1-amino-3-(2,5-dichlorophenyl)-1-methylthiourea

C8H9Cl2N3S — CID 2806904

IUPAC1-amino-3-(2,5-dichlorophenyl)-1-methylthiourea
SMILESCN(N)C(=S)Nc1cc(Cl)ccc1Cl
InChIInChI=1S/C8H9Cl2N3S/c1-13(11)8(14)12-7-4-5(9)2-3-6(7)10/h2-4H,11H2,1H3,(H,12,14)
InChIKeyZLKUABKKAXTBMG-UHFFFAOYSA-N
MW250.15 g/mol
LogP2.50
Rot. Bonds1

About 1-amino-3-(2,5-dichlorophenyl)-1-methylthiourea

1-amino-3-(2,5-dichlorophenyl)-1-methylthiourea (PubChem CID 2806904) has the molecular formula C8H9Cl2N3S and a molecular weight of 250.15 g/mol. Its IUPAC name is 1-amino-3-(2,5-dichlorophenyl)-1-methylthiourea.

Molecular Properties

Compound Name1-amino-3-(2,5-dichlorophenyl)-1-methylthiourea
PubChem CID2806904
Molecular FormulaC8H9Cl2N3S
Molecular Weight250.15 g/mol
Exact Mass248.99
IUPAC Name1-amino-3-(2,5-dichlorophenyl)-1-methylthiourea
SMILESCN(N)C(=S)Nc1cc(Cl)ccc1Cl
InChIInChI=1S/C8H9Cl2N3S/c1-13(11)8(14)12-7-4-5(9)2-3-6(7)10/h2-4H,11H2,1H3,(H,12,14)
InChIKeyZLKUABKKAXTBMG-UHFFFAOYSA-N
XLogP2.50
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.15
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', '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

3-[2-aminoethyl(methyl)amino]-N-(2,5-dichlorophenyl)propanamide
CID 55103947
3-(2,4-dichlorophenyl)-1-[(2,4-dichlorophenyl)carbamothioylamino]-1-methylthiourea
CID 2370185
4-carbamothioyl-N-(2,5-dichlorophenyl)benzamide
CID 29037968
1-(2,5-dichlorophenyl)-3-(4-propan-2-ylphenyl)thiourea
CID 17263553
2-(2,5-dichloroanilino)ethanethioamide
CID 82083282
1-(3-aminophenyl)-3-(2,5-dichlorophenyl)-1-methylurea
CID 61296394
1-(2,5-dichlorophenyl)-3-(2-methoxyethoxy)urea
CID 113249966
N-(2-amino-2-sulfanylideneethyl)-N'-(2,5-dichlorophenyl)oxamide
CID 43316125
1-(2,5-dichlorophenyl)-3-[4-(dimethylamino)phenyl]urea
CID 108886172
1-(carbamoylamino)-3-(2,5-dichlorophenyl)urea
CID 75369271
methyl 2-(2,5-dichloroanilino)-2-oxoacetate
CID 11543309
N-[(2,5-dichlorophenyl)carbamothioyl]-3,4-dimethylbenzamide
CID 1335803

Frequently Asked Questions

What is the IUPAC name of 1-amino-3-(2,5-dichlorophenyl)-1-methylthiourea?
The IUPAC name of 1-amino-3-(2,5-dichlorophenyl)-1-methylthiourea (CID 2806904) is 1-amino-3-(2,5-dichlorophenyl)-1-methylthiourea.
What is the SMILES notation for 1-amino-3-(2,5-dichlorophenyl)-1-methylthiourea?
The canonical SMILES for 1-amino-3-(2,5-dichlorophenyl)-1-methylthiourea is CN(N)C(=S)Nc1cc(Cl)ccc1Cl.
What is the InChIKey of 1-amino-3-(2,5-dichlorophenyl)-1-methylthiourea?
The InChIKey is ZLKUABKKAXTBMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9Cl2N3S/c1-13(11)8(14)12-7-4-5(9)2-3-6(7)10/h2-4H,11H2,1H3,(H,12,14).
What are the key properties of 1-amino-3-(2,5-dichlorophenyl)-1-methylthiourea?
1-amino-3-(2,5-dichlorophenyl)-1-methylthiourea has a molecular weight of 250.15 g/mol, XLogP of 2.50, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-(2,5-dichlorophenyl)-1-methylthiourea is sourced from PubChem (CID 2806904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).