2-(4-bromo-2-chlorophenoxy)-N-[(cyclopropanecarbonylamino)carbamothioyl]acetamide

C13H13BrClN3O3S — CID 3293725

IUPAC2-(4-bromo-2-chlorophenoxy)-N-[(cyclopropanecarbonylamino)carbamothioyl]acetamide
SMILESO=C(COc1ccc(Br)cc1Cl)NC(=S)NNC(=O)C1CC1
InChIInChI=1S/C13H13BrClN3O3S/c14-8-3-4-10(9(15)5-8)21-6-11(19)16-13(22)18-17-12(20)7-1-2-7/h3-5,7H,1-2,6H2,(H,17,20)(H2,16,18,19,22)
InChIKeyALPAXCQHXJDYFW-UHFFFAOYSA-N
MW406.69 g/mol
LogP1.91
Rot. Bonds4

About 2-(4-bromo-2-chlorophenoxy)-N-[(cyclopropanecarbonylamino)carbamothioyl]acetamide

2-(4-bromo-2-chlorophenoxy)-N-[(cyclopropanecarbonylamino)carbamothioyl]acetamide (PubChem CID 3293725) has the molecular formula C13H13BrClN3O3S and a molecular weight of 406.69 g/mol. Its IUPAC name is 2-(4-bromo-2-chlorophenoxy)-N-[(cyclopropanecarbonylamino)carbamothioyl]acetamide.

Molecular Properties

Compound Name2-(4-bromo-2-chlorophenoxy)-N-[(cyclopropanecarbonylamino)carbamothioyl]acetamide
PubChem CID3293725
Molecular FormulaC13H13BrClN3O3S
Molecular Weight406.69 g/mol
Exact Mass404.95
IUPAC Name2-(4-bromo-2-chlorophenoxy)-N-[(cyclopropanecarbonylamino)carbamothioyl]acetamide
SMILESO=C(COc1ccc(Br)cc1Cl)NC(=S)NNC(=O)C1CC1
InChIInChI=1S/C13H13BrClN3O3S/c14-8-3-4-10(9(15)5-8)21-6-11(19)16-13(22)18-17-12(20)7-1-2-7/h3-5,7H,1-2,6H2,(H,17,20)(H2,16,18,19,22)
InChIKeyALPAXCQHXJDYFW-UHFFFAOYSA-N
XLogP1.91
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.69
LogP ≤ 51.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

N-[4-[[[2-(4-bromo-2-chlorophenoxy)acetyl]carbamothioylamino]carbamoyl]phenyl]cyclohexanecarboxamide
CID 3293927
2-(2-bromo-4-methylphenoxy)-N-[(cyclopropanecarbonylamino)carbamothioyl]acetamide
CID 4504413
2-(4-bromo-2-chlorophenoxy)-N-[[[2-(2-bromo-4-methylphenoxy)acetyl]amino]carbamothioyl]acetamide
CID 3289773
2-(4-bromo-2-chlorophenoxy)-N-[[[2-(2-methoxyphenoxy)acetyl]amino]carbamothioyl]acetamide
CID 3293723
2-(4-bromo-2-chlorophenoxy)-N-[[[2-(4-ethylphenoxy)acetyl]amino]carbamothioyl]acetamide
CID 3293934
2-(4-bromo-2-methylphenoxy)-N-[[[2-(2,4-dichlorophenoxy)acetyl]amino]carbamothioyl]acetamide
CID 3491324
N-[[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]carbamothioyl]-4-fluorobenzamide
CID 3365573
1-[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]-3-(oxolan-2-ylmethyl)thiourea
CID 4511223
2-(4-bromo-2-chlorophenoxy)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)carbamothioyl]acetamide
CID 1015248
cis-(1S,3R)-3-[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]cyclopentane-1-carboxylic acid
CID 120675929
2-(4-bromo-3-methylphenoxy)-N-[(cyclopropanecarbonylamino)carbamothioyl]acetamide
CID 4512010
2-(4-bromo-2-chlorophenoxy)-1-cyclopentylethanone
CID 115648637

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-chlorophenoxy)-N-[(cyclopropanecarbonylamino)carbamothioyl]acetamide?
The IUPAC name of 2-(4-bromo-2-chlorophenoxy)-N-[(cyclopropanecarbonylamino)carbamothioyl]acetamide (CID 3293725) is 2-(4-bromo-2-chlorophenoxy)-N-[(cyclopropanecarbonylamino)carbamothioyl]acetamide.
What is the SMILES notation for 2-(4-bromo-2-chlorophenoxy)-N-[(cyclopropanecarbonylamino)carbamothioyl]acetamide?
The canonical SMILES for 2-(4-bromo-2-chlorophenoxy)-N-[(cyclopropanecarbonylamino)carbamothioyl]acetamide is O=C(COc1ccc(Br)cc1Cl)NC(=S)NNC(=O)C1CC1.
What is the InChIKey of 2-(4-bromo-2-chlorophenoxy)-N-[(cyclopropanecarbonylamino)carbamothioyl]acetamide?
The InChIKey is ALPAXCQHXJDYFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrClN3O3S/c14-8-3-4-10(9(15)5-8)21-6-11(19)16-13(22)18-17-12(20)7-1-2-7/h3-5,7H,1-2,6H2,(H,17,20)(H2,16,18,19,22).
What are the key properties of 2-(4-bromo-2-chlorophenoxy)-N-[(cyclopropanecarbonylamino)carbamothioyl]acetamide?
2-(4-bromo-2-chlorophenoxy)-N-[(cyclopropanecarbonylamino)carbamothioyl]acetamide has a molecular weight of 406.69 g/mol, XLogP of 1.91, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2-chlorophenoxy)-N-[(cyclopropanecarbonylamino)carbamothioyl]acetamide is sourced from PubChem (CID 3293725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).