O-prop-2-enyl N-(2,4-dichloroanilino)carbamothioate

C10H10Cl2N2OS — CID 19906335

IUPACO-prop-2-enyl N-(2,4-dichloroanilino)carbamothioate
SMILESC=CCOC(=S)NNc1ccc(Cl)cc1Cl
InChIInChI=1S/C10H10Cl2N2OS/c1-2-5-15-10(16)14-13-9-4-3-7(11)6-8(9)12/h2-4,6,13H,1,5H2,(H,14,16)
InChIKeyKOUNVYXROLJRLO-UHFFFAOYSA-N
MW277.18 g/mol
LogP3.40
Rot. Bonds4

About O-prop-2-enyl N-(2,4-dichloroanilino)carbamothioate

O-prop-2-enyl N-(2,4-dichloroanilino)carbamothioate (PubChem CID 19906335) has the molecular formula C10H10Cl2N2OS and a molecular weight of 277.18 g/mol. Its IUPAC name is O-prop-2-enyl N-(2,4-dichloroanilino)carbamothioate.

Molecular Properties

Compound NameO-prop-2-enyl N-(2,4-dichloroanilino)carbamothioate
PubChem CID19906335
Molecular FormulaC10H10Cl2N2OS
Molecular Weight277.18 g/mol
Exact Mass275.99
IUPAC NameO-prop-2-enyl N-(2,4-dichloroanilino)carbamothioate
SMILESC=CCOC(=S)NNc1ccc(Cl)cc1Cl
InChIInChI=1S/C10H10Cl2N2OS/c1-2-5-15-10(16)14-13-9-4-3-7(11)6-8(9)12/h2-4,6,13H,1,5H2,(H,14,16)
InChIKeyKOUNVYXROLJRLO-UHFFFAOYSA-N
XLogP3.40
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.18
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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-benzyl-3-(2,4-dichloroanilino)thiourea
CID 8769434
1-cyclopropyl-3-(2,4-dichloroanilino)thiourea
CID 8769459
1-(2,4-dichlorophenyl)-2-methylhydrazine;ethane
CID 143596741
(E)-2-[2-(2,4-dichlorophenyl)hydrazinyl]but-2-enoic acid
CID 117063535
O-prop-2-enyl N-[(E)-3-(4-chlorophenyl)prop-2-enoyl]carbamothioate
CID 10956939
N-(2,4-dichlorophenyl)pent-4-enamide
CID 121218276
phenyl N-(2,4-dichloroanilino)carbamate
CID 154093412
N-(2,4-dichlorophenyl)-2-(4-prop-2-enoxyanilino)acetamide
CID 54821175
(2,4-dichlorophenyl)hydrazine;methane
CID 54772277
2-bromoethyl N-(2,4-dichlorophenyl)carbamate
CID 4092025
1-(2,4-dichlorophenyl)-3-ethenylurea
CID 108909057
1-(2,4-dichlorophenyl)-3-methylthiourea
CID 3310564

Frequently Asked Questions

What is the IUPAC name of O-prop-2-enyl N-(2,4-dichloroanilino)carbamothioate?
The IUPAC name of O-prop-2-enyl N-(2,4-dichloroanilino)carbamothioate (CID 19906335) is O-prop-2-enyl N-(2,4-dichloroanilino)carbamothioate.
What is the SMILES notation for O-prop-2-enyl N-(2,4-dichloroanilino)carbamothioate?
The canonical SMILES for O-prop-2-enyl N-(2,4-dichloroanilino)carbamothioate is C=CCOC(=S)NNc1ccc(Cl)cc1Cl.
What is the InChIKey of O-prop-2-enyl N-(2,4-dichloroanilino)carbamothioate?
The InChIKey is KOUNVYXROLJRLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10Cl2N2OS/c1-2-5-15-10(16)14-13-9-4-3-7(11)6-8(9)12/h2-4,6,13H,1,5H2,(H,14,16).
What are the key properties of O-prop-2-enyl N-(2,4-dichloroanilino)carbamothioate?
O-prop-2-enyl N-(2,4-dichloroanilino)carbamothioate has a molecular weight of 277.18 g/mol, XLogP of 3.40, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for O-prop-2-enyl N-(2,4-dichloroanilino)carbamothioate is sourced from PubChem (CID 19906335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).