2-(4-bromo-3-methylphenoxy)-N-[(cyclopropanecarbonylamino)carbamothioyl]acetamide

C14H16BrN3O3S — CID 4512010

IUPAC2-(4-bromo-3-methylphenoxy)-N-[(cyclopropanecarbonylamino)carbamothioyl]acetamide
SMILESCc1cc(OCC(=O)NC(=S)NNC(=O)C2CC2)ccc1Br
InChIInChI=1S/C14H16BrN3O3S/c1-8-6-10(4-5-11(8)15)21-7-12(19)16-14(22)18-17-13(20)9-2-3-9/h4-6,9H,2-3,7H2,1H3,(H,17,20)(H2,16,18,19,22)
InChIKeyOUDGIAMJRPAKHU-UHFFFAOYSA-N
MW386.27 g/mol
LogP1.57
Rot. Bonds4

About 2-(4-bromo-3-methylphenoxy)-N-[(cyclopropanecarbonylamino)carbamothioyl]acetamide

2-(4-bromo-3-methylphenoxy)-N-[(cyclopropanecarbonylamino)carbamothioyl]acetamide (PubChem CID 4512010) has the molecular formula C14H16BrN3O3S and a molecular weight of 386.27 g/mol. Its IUPAC name is 2-(4-bromo-3-methylphenoxy)-N-[(cyclopropanecarbonylamino)carbamothioyl]acetamide.

Molecular Properties

Compound Name2-(4-bromo-3-methylphenoxy)-N-[(cyclopropanecarbonylamino)carbamothioyl]acetamide
PubChem CID4512010
Molecular FormulaC14H16BrN3O3S
Molecular Weight386.27 g/mol
Exact Mass385.01
IUPAC Name2-(4-bromo-3-methylphenoxy)-N-[(cyclopropanecarbonylamino)carbamothioyl]acetamide
SMILESCc1cc(OCC(=O)NC(=S)NNC(=O)C2CC2)ccc1Br
InChIInChI=1S/C14H16BrN3O3S/c1-8-6-10(4-5-11(8)15)21-7-12(19)16-14(22)18-17-13(20)9-2-3-9/h4-6,9H,2-3,7H2,1H3,(H,17,20)(H2,16,18,19,22)
InChIKeyOUDGIAMJRPAKHU-UHFFFAOYSA-N
XLogP1.57
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.27
LogP ≤ 51.57
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-[[[2-(4-bromo-3-methylphenoxy)acetyl]amino]carbamothioyl]acetamide
CID 4922762
2-(2-bromo-4-methylphenoxy)-N-[(cyclopropanecarbonylamino)carbamothioyl]acetamide
CID 4504413
2-(4-bromo-3-methylphenoxy)-N-[(phenylcarbamoylamino)carbamothioyl]acetamide
CID 4511455
N-[2-[2-[2-(4-bromo-3-methylphenoxy)acetyl]hydrazinyl]-2-oxoethyl]cyclohexanecarboxamide
CID 4925438
2-(4-bromo-3-methylphenoxy)-N-(4-methylpiperidine-1-carbothioyl)acetamide
CID 3381818
2-(4-bromo-2-chlorophenoxy)-N-[(cyclopropanecarbonylamino)carbamothioyl]acetamide
CID 3293725
2-(4-bromo-3-methylphenoxy)-1-cyclopentylethanone
CID 104752208
N-[[[2-(4-bromo-3-methylphenoxy)acetyl]amino]carbamothioyl]-3-iodo-4-methylbenzamide
CID 3466889
N-[[[2-(4-bromo-3-methylphenoxy)acetyl]amino]carbamothioyl]-2-fluorobenzamide
CID 4950518
N-[4-[[[2-(4-bromo-3-methylphenoxy)acetyl]carbamothioylamino]carbamoyl]phenyl]-3-methylbutanamide
CID 3352101
2-(4-bromo-3-methylphenoxy)-N-[(4-phenoxyphenyl)carbamothioyl]acetamide
CID 3378849
2-(4-bromo-3-methylphenoxy)-1-cyclohexylethanone
CID 113449053

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-3-methylphenoxy)-N-[(cyclopropanecarbonylamino)carbamothioyl]acetamide?
The IUPAC name of 2-(4-bromo-3-methylphenoxy)-N-[(cyclopropanecarbonylamino)carbamothioyl]acetamide (CID 4512010) is 2-(4-bromo-3-methylphenoxy)-N-[(cyclopropanecarbonylamino)carbamothioyl]acetamide.
What is the SMILES notation for 2-(4-bromo-3-methylphenoxy)-N-[(cyclopropanecarbonylamino)carbamothioyl]acetamide?
The canonical SMILES for 2-(4-bromo-3-methylphenoxy)-N-[(cyclopropanecarbonylamino)carbamothioyl]acetamide is Cc1cc(OCC(=O)NC(=S)NNC(=O)C2CC2)ccc1Br.
What is the InChIKey of 2-(4-bromo-3-methylphenoxy)-N-[(cyclopropanecarbonylamino)carbamothioyl]acetamide?
The InChIKey is OUDGIAMJRPAKHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrN3O3S/c1-8-6-10(4-5-11(8)15)21-7-12(19)16-14(22)18-17-13(20)9-2-3-9/h4-6,9H,2-3,7H2,1H3,(H,17,20)(H2,16,18,19,22).
What are the key properties of 2-(4-bromo-3-methylphenoxy)-N-[(cyclopropanecarbonylamino)carbamothioyl]acetamide?
2-(4-bromo-3-methylphenoxy)-N-[(cyclopropanecarbonylamino)carbamothioyl]acetamide has a molecular weight of 386.27 g/mol, XLogP of 1.57, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-3-methylphenoxy)-N-[(cyclopropanecarbonylamino)carbamothioyl]acetamide is sourced from PubChem (CID 4512010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).