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

C10H8Cl2N4OS — CID 146579457

IUPAC1-[(2-cyanoacetyl)amino]-3-(2,4-dichlorophenyl)thiourea
SMILESN#CCC(=O)NNC(=S)Nc1ccc(Cl)cc1Cl
InChIInChI=1S/C10H8Cl2N4OS/c11-6-1-2-8(7(12)5-6)14-10(18)16-15-9(17)3-4-13/h1-2,5H,3H2,(H,15,17)(H2,14,16,18)
InChIKeyGNSXWCPGXXBCTD-UHFFFAOYSA-N
MW303.17 g/mol
LogP2.22
Rot. Bonds2

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

1-[(2-cyanoacetyl)amino]-3-(2,4-dichlorophenyl)thiourea (PubChem CID 146579457) has the molecular formula C10H8Cl2N4OS and a molecular weight of 303.17 g/mol. Its IUPAC name is 1-[(2-cyanoacetyl)amino]-3-(2,4-dichlorophenyl)thiourea.

Molecular Properties

Compound Name1-[(2-cyanoacetyl)amino]-3-(2,4-dichlorophenyl)thiourea
PubChem CID146579457
Molecular FormulaC10H8Cl2N4OS
Molecular Weight303.17 g/mol
Exact Mass301.98
IUPAC Name1-[(2-cyanoacetyl)amino]-3-(2,4-dichlorophenyl)thiourea
SMILESN#CCC(=O)NNC(=S)Nc1ccc(Cl)cc1Cl
InChIInChI=1S/C10H8Cl2N4OS/c11-6-1-2-8(7(12)5-6)14-10(18)16-15-9(17)3-4-13/h1-2,5H,3H2,(H,15,17)(H2,14,16,18)
InChIKeyGNSXWCPGXXBCTD-UHFFFAOYSA-N
XLogP2.22
TPSA76.95 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.17
LogP ≤ 52.22
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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Frequently Asked Questions

What is the IUPAC name of 1-[(2-cyanoacetyl)amino]-3-(2,4-dichlorophenyl)thiourea?
The IUPAC name of 1-[(2-cyanoacetyl)amino]-3-(2,4-dichlorophenyl)thiourea (CID 146579457) is 1-[(2-cyanoacetyl)amino]-3-(2,4-dichlorophenyl)thiourea.
What is the SMILES notation for 1-[(2-cyanoacetyl)amino]-3-(2,4-dichlorophenyl)thiourea?
The canonical SMILES for 1-[(2-cyanoacetyl)amino]-3-(2,4-dichlorophenyl)thiourea is N#CCC(=O)NNC(=S)Nc1ccc(Cl)cc1Cl.
What is the InChIKey of 1-[(2-cyanoacetyl)amino]-3-(2,4-dichlorophenyl)thiourea?
The InChIKey is GNSXWCPGXXBCTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8Cl2N4OS/c11-6-1-2-8(7(12)5-6)14-10(18)16-15-9(17)3-4-13/h1-2,5H,3H2,(H,15,17)(H2,14,16,18).
What are the key properties of 1-[(2-cyanoacetyl)amino]-3-(2,4-dichlorophenyl)thiourea?
1-[(2-cyanoacetyl)amino]-3-(2,4-dichlorophenyl)thiourea has a molecular weight of 303.17 g/mol, XLogP of 2.22, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-cyanoacetyl)amino]-3-(2,4-dichlorophenyl)thiourea is sourced from PubChem (CID 146579457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).