4-bromo-2-[ethyl(propan-2-yl)amino]benzenecarbothioamide

C12H17BrN2S — CID 114902763

IUPAC4-bromo-2-[ethyl(propan-2-yl)amino]benzenecarbothioamide
SMILESCCN(c1cc(Br)ccc1C(N)=S)C(C)C
InChIInChI=1S/C12H17BrN2S/c1-4-15(8(2)3)11-7-9(13)5-6-10(11)12(14)16/h5-8H,4H2,1-3H3,(H2,14,16)
InChIKeySWOUKVHEWBWQPG-UHFFFAOYSA-N
MW301.25 g/mol
LogP3.32
Rot. Bonds4

About 4-bromo-2-[ethyl(propan-2-yl)amino]benzenecarbothioamide

4-bromo-2-[ethyl(propan-2-yl)amino]benzenecarbothioamide (PubChem CID 114902763) has the molecular formula C12H17BrN2S and a molecular weight of 301.25 g/mol. Its IUPAC name is 4-bromo-2-[ethyl(propan-2-yl)amino]benzenecarbothioamide.

Molecular Properties

Compound Name4-bromo-2-[ethyl(propan-2-yl)amino]benzenecarbothioamide
PubChem CID114902763
Molecular FormulaC12H17BrN2S
Molecular Weight301.25 g/mol
Exact Mass300.03
IUPAC Name4-bromo-2-[ethyl(propan-2-yl)amino]benzenecarbothioamide
SMILESCCN(c1cc(Br)ccc1C(N)=S)C(C)C
InChIInChI=1S/C12H17BrN2S/c1-4-15(8(2)3)11-7-9(13)5-6-10(11)12(14)16/h5-8H,4H2,1-3H3,(H2,14,16)
InChIKeySWOUKVHEWBWQPG-UHFFFAOYSA-N
XLogP3.32
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.25
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-(5-bromo-2-carbamothioyl-N-propan-2-ylanilino)acetamide
CID 114903004
5-bromo-2-[ethyl(propan-2-yl)amino]-N'-hydroxybenzenecarboximidamide
CID 114892388
4-bromo-2-(N-ethyl-4-methylanilino)benzenecarbothioamide
CID 114903107
4-bromo-2-[1-cyclopropylethyl(2-methoxyethyl)amino]benzenecarbothioamide
CID 114903023
4-chloro-2-[2-hydroxyethyl(propan-2-yl)amino]benzenecarbothioamide
CID 63093673
4-bromo-2-[pentyl(propan-2-yl)amino]benzenecarboximidamide
CID 114904511
4-bromo-2-[methyl(2-propan-2-yloxyethyl)amino]benzenecarbothioamide
CID 114903400
4-bromo-N'-hydroxy-2-[3-hydroxypropyl(propan-2-yl)amino]benzenecarboximidamide
CID 114903982
methyl 2-(4-bromo-2-carbamothioyl-N-propan-2-ylanilino)acetate
CID 114891594
4-chloro-2-[2-methylpropyl(propan-2-yl)amino]benzenecarbothioamide
CID 63094351
2-[ethyl(1-methoxypropan-2-yl)amino]-4-methylbenzenecarbothioamide
CID 62302115
5-bromo-2-[butan-2-yl(butyl)amino]benzenecarbothioamide
CID 114891578

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[ethyl(propan-2-yl)amino]benzenecarbothioamide?
The IUPAC name of 4-bromo-2-[ethyl(propan-2-yl)amino]benzenecarbothioamide (CID 114902763) is 4-bromo-2-[ethyl(propan-2-yl)amino]benzenecarbothioamide.
What is the SMILES notation for 4-bromo-2-[ethyl(propan-2-yl)amino]benzenecarbothioamide?
The canonical SMILES for 4-bromo-2-[ethyl(propan-2-yl)amino]benzenecarbothioamide is CCN(c1cc(Br)ccc1C(N)=S)C(C)C.
What is the InChIKey of 4-bromo-2-[ethyl(propan-2-yl)amino]benzenecarbothioamide?
The InChIKey is SWOUKVHEWBWQPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2S/c1-4-15(8(2)3)11-7-9(13)5-6-10(11)12(14)16/h5-8H,4H2,1-3H3,(H2,14,16).
What are the key properties of 4-bromo-2-[ethyl(propan-2-yl)amino]benzenecarbothioamide?
4-bromo-2-[ethyl(propan-2-yl)amino]benzenecarbothioamide has a molecular weight of 301.25 g/mol, XLogP of 3.32, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[ethyl(propan-2-yl)amino]benzenecarbothioamide is sourced from PubChem (CID 114902763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).