1-(carbamothioylamino)-3-(3,4-dichlorophenyl)urea

C8H8Cl2N4OS — CID 5215431

IUPAC1-(carbamothioylamino)-3-(3,4-dichlorophenyl)urea
SMILESNC(=S)NNC(=O)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C8H8Cl2N4OS/c9-5-2-1-4(3-6(5)10)12-8(15)14-13-7(11)16/h1-3H,(H3,11,13,16)(H2,12,14,15)
InChIKeyYQLNXLZJSXZCFX-UHFFFAOYSA-N
MW279.15 g/mol
LogP1.86
Rot. Bonds1

About 1-(carbamothioylamino)-3-(3,4-dichlorophenyl)urea

1-(carbamothioylamino)-3-(3,4-dichlorophenyl)urea (PubChem CID 5215431) has the molecular formula C8H8Cl2N4OS and a molecular weight of 279.15 g/mol. Its IUPAC name is 1-(carbamothioylamino)-3-(3,4-dichlorophenyl)urea.

Molecular Properties

Compound Name1-(carbamothioylamino)-3-(3,4-dichlorophenyl)urea
PubChem CID5215431
Molecular FormulaC8H8Cl2N4OS
Molecular Weight279.15 g/mol
Exact Mass277.98
IUPAC Name1-(carbamothioylamino)-3-(3,4-dichlorophenyl)urea
SMILESNC(=S)NNC(=O)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C8H8Cl2N4OS/c9-5-2-1-4(3-6(5)10)12-8(15)14-13-7(11)16/h1-3H,(H3,11,13,16)(H2,12,14,15)
InChIKeyYQLNXLZJSXZCFX-UHFFFAOYSA-N
XLogP1.86
TPSA79.18 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.15
LogP ≤ 51.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

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-(carbamothioylamino)-3-(3,4-dichlorophenyl)urea?
The IUPAC name of 1-(carbamothioylamino)-3-(3,4-dichlorophenyl)urea (CID 5215431) is 1-(carbamothioylamino)-3-(3,4-dichlorophenyl)urea.
What is the SMILES notation for 1-(carbamothioylamino)-3-(3,4-dichlorophenyl)urea?
The canonical SMILES for 1-(carbamothioylamino)-3-(3,4-dichlorophenyl)urea is NC(=S)NNC(=O)Nc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 1-(carbamothioylamino)-3-(3,4-dichlorophenyl)urea?
The InChIKey is YQLNXLZJSXZCFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8Cl2N4OS/c9-5-2-1-4(3-6(5)10)12-8(15)14-13-7(11)16/h1-3H,(H3,11,13,16)(H2,12,14,15).
What are the key properties of 1-(carbamothioylamino)-3-(3,4-dichlorophenyl)urea?
1-(carbamothioylamino)-3-(3,4-dichlorophenyl)urea has a molecular weight of 279.15 g/mol, XLogP of 1.86, 1 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(carbamothioylamino)-3-(3,4-dichlorophenyl)urea is sourced from PubChem (CID 5215431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).