1-(2,4-dichlorophenyl)-3-[(3-methylthiophene-2-carbonyl)amino]thiourea

C13H11Cl2N3OS2 — CID 2206586

IUPAC1-(2,4-dichlorophenyl)-3-[(3-methylthiophene-2-carbonyl)amino]thiourea
SMILESCc1ccsc1C(=O)NNC(=S)Nc1ccc(Cl)cc1Cl
InChIInChI=1S/C13H11Cl2N3OS2/c1-7-4-5-21-11(7)12(19)17-18-13(20)16-10-3-2-8(14)6-9(10)15/h2-6H,1H3,(H,17,19)(H2,16,18,20)
InChIKeyAKHJQNSIRNJEPR-UHFFFAOYSA-N
MW360.29 g/mol
LogP3.99
Rot. Bonds2

About 1-(2,4-dichlorophenyl)-3-[(3-methylthiophene-2-carbonyl)amino]thiourea

1-(2,4-dichlorophenyl)-3-[(3-methylthiophene-2-carbonyl)amino]thiourea (PubChem CID 2206586) has the molecular formula C13H11Cl2N3OS2 and a molecular weight of 360.29 g/mol. Its IUPAC name is 1-(2,4-dichlorophenyl)-3-[(3-methylthiophene-2-carbonyl)amino]thiourea.

Molecular Properties

Compound Name1-(2,4-dichlorophenyl)-3-[(3-methylthiophene-2-carbonyl)amino]thiourea
PubChem CID2206586
Molecular FormulaC13H11Cl2N3OS2
Molecular Weight360.29 g/mol
Exact Mass358.97
IUPAC Name1-(2,4-dichlorophenyl)-3-[(3-methylthiophene-2-carbonyl)amino]thiourea
SMILESCc1ccsc1C(=O)NNC(=S)Nc1ccc(Cl)cc1Cl
InChIInChI=1S/C13H11Cl2N3OS2/c1-7-4-5-21-11(7)12(19)17-18-13(20)16-10-3-2-8(14)6-9(10)15/h2-6H,1H3,(H,17,19)(H2,16,18,20)
InChIKeyAKHJQNSIRNJEPR-UHFFFAOYSA-N
XLogP3.99
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.29
LogP ≤ 53.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

[(2R)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 3-methylthiophene-2-carboxylate
CID 7835026
N-[2-(2,4-dichlorophenyl)phenyl]-3-methylthiophene-2-carboxamide
CID 58668681
[(3-methylthiophene-2-carbonyl)amino]thiourea
CID 65214886
1-(2,4-dichlorophenyl)-3-(3-methylbutanoylamino)thiourea
CID 47102452
N-(4-chlorophenyl)-3-methylthiophene-2-carboxamide
CID 26087540
1-(2-chlorophenyl)-3-[(2,4-dichlorobenzoyl)amino]thiourea
CID 13329340
N-(5-amino-2-chlorophenyl)-3-methylthiophene-2-carboxamide
CID 43548778
[(3-methylthiophene-2-carbonyl)amino]urea
CID 63001953
1-(2,4-dichlorophenyl)-3-methylthiourea
CID 3310564
N-[5-chloro-2-(N'-hydroxycarbamimidoyl)phenyl]-3-methylthiophene-2-carboxamide
CID 77050479
1-(2-chloro-5-methylphenyl)-3-[(3,5-dichloro-1-benzothiophene-2-carbonyl)amino]thiourea
CID 11775140
1-(2,4-dichlorophenyl)-3-[(1-ethyl-2-methylbenzimidazole-5-carbonyl)amino]thiourea
CID 2325968

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dichlorophenyl)-3-[(3-methylthiophene-2-carbonyl)amino]thiourea?
The IUPAC name of 1-(2,4-dichlorophenyl)-3-[(3-methylthiophene-2-carbonyl)amino]thiourea (CID 2206586) is 1-(2,4-dichlorophenyl)-3-[(3-methylthiophene-2-carbonyl)amino]thiourea.
What is the SMILES notation for 1-(2,4-dichlorophenyl)-3-[(3-methylthiophene-2-carbonyl)amino]thiourea?
The canonical SMILES for 1-(2,4-dichlorophenyl)-3-[(3-methylthiophene-2-carbonyl)amino]thiourea is Cc1ccsc1C(=O)NNC(=S)Nc1ccc(Cl)cc1Cl.
What is the InChIKey of 1-(2,4-dichlorophenyl)-3-[(3-methylthiophene-2-carbonyl)amino]thiourea?
The InChIKey is AKHJQNSIRNJEPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11Cl2N3OS2/c1-7-4-5-21-11(7)12(19)17-18-13(20)16-10-3-2-8(14)6-9(10)15/h2-6H,1H3,(H,17,19)(H2,16,18,20).
What are the key properties of 1-(2,4-dichlorophenyl)-3-[(3-methylthiophene-2-carbonyl)amino]thiourea?
1-(2,4-dichlorophenyl)-3-[(3-methylthiophene-2-carbonyl)amino]thiourea has a molecular weight of 360.29 g/mol, XLogP of 3.99, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dichlorophenyl)-3-[(3-methylthiophene-2-carbonyl)amino]thiourea is sourced from PubChem (CID 2206586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).