5-bromo-2-butoxy-N-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamothioyl]benzamide

C16H19BrN4O2S2 — CID 54787240

IUPAC5-bromo-2-butoxy-N-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamothioyl]benzamide
SMILESCCCCOc1ccc(Br)cc1C(=O)NC(=S)Nc1nnc(CC)s1
InChIInChI=1S/C16H19BrN4O2S2/c1-3-5-8-23-12-7-6-10(17)9-11(12)14(22)18-15(24)19-16-21-20-13(4-2)25-16/h6-7,9H,3-5,8H2,1-2H3,(H2,18,19,21,22,24)
InChIKeyYYSDKUBETBDPDC-UHFFFAOYSA-N
MW443.39 g/mol
LogP4.17
Rot. Bonds7

About 5-bromo-2-butoxy-N-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamothioyl]benzamide

5-bromo-2-butoxy-N-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamothioyl]benzamide (PubChem CID 54787240) has the molecular formula C16H19BrN4O2S2 and a molecular weight of 443.39 g/mol. Its IUPAC name is 5-bromo-2-butoxy-N-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamothioyl]benzamide.

Molecular Properties

Compound Name5-bromo-2-butoxy-N-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamothioyl]benzamide
PubChem CID54787240
Molecular FormulaC16H19BrN4O2S2
Molecular Weight443.39 g/mol
Exact Mass442.01
IUPAC Name5-bromo-2-butoxy-N-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamothioyl]benzamide
SMILESCCCCOc1ccc(Br)cc1C(=O)NC(=S)Nc1nnc(CC)s1
InChIInChI=1S/C16H19BrN4O2S2/c1-3-5-8-23-12-7-6-10(17)9-11(12)14(22)18-15(24)19-16-21-20-13(4-2)25-16/h6-7,9H,3-5,8H2,1-2H3,(H2,18,19,21,22,24)
InChIKeyYYSDKUBETBDPDC-UHFFFAOYSA-N
XLogP4.17
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.39
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-2-butoxy-N-(phenylcarbamothioyl)benzamide
CID 17350353
5-bromo-2-butoxy-N-[(2-carbamoylphenyl)carbamothioyl]benzamide
CID 17350375
5-bromo-2-butoxy-N-[(3-methylphenyl)carbamothioyl]benzamide
CID 17350349
5-bromo-2-butoxy-N-[[4-(diethylamino)phenyl]carbamothioyl]benzamide
CID 17350358
5-bromo-2-hexoxy-N-[(4-methoxyphenyl)carbamothioyl]benzamide
CID 17343609
5-bromo-2-butoxy-N-[(2,4-dimethylphenyl)carbamothioyl]benzamide
CID 17350359
5-bromo-2-butoxy-N-[(3-chloro-4-methoxyphenyl)carbamothioyl]benzamide
CID 17350512
5-bromo-2-butoxy-N-[(3-methoxyphenyl)carbamothioyl]benzamide
CID 17350414
5-bromo-2-propoxy-N-[(4-propoxyphenyl)carbamothioyl]benzamide
CID 17352134
5-bromo-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-propan-2-yloxybenzamide
CID 54787300
5-bromo-2-butoxy-N-[2-(diethylamino)ethylcarbamothioyl]benzamide
CID 17218571
5-bromo-N-(butylcarbamothioyl)-2-propoxybenzamide
CID 17143051

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-butoxy-N-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamothioyl]benzamide?
The IUPAC name of 5-bromo-2-butoxy-N-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamothioyl]benzamide (CID 54787240) is 5-bromo-2-butoxy-N-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamothioyl]benzamide.
What is the SMILES notation for 5-bromo-2-butoxy-N-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamothioyl]benzamide?
The canonical SMILES for 5-bromo-2-butoxy-N-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamothioyl]benzamide is CCCCOc1ccc(Br)cc1C(=O)NC(=S)Nc1nnc(CC)s1.
What is the InChIKey of 5-bromo-2-butoxy-N-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamothioyl]benzamide?
The InChIKey is YYSDKUBETBDPDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrN4O2S2/c1-3-5-8-23-12-7-6-10(17)9-11(12)14(22)18-15(24)19-16-21-20-13(4-2)25-16/h6-7,9H,3-5,8H2,1-2H3,(H2,18,19,21,22,24).
What are the key properties of 5-bromo-2-butoxy-N-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamothioyl]benzamide?
5-bromo-2-butoxy-N-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamothioyl]benzamide has a molecular weight of 443.39 g/mol, XLogP of 4.17, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-butoxy-N-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamothioyl]benzamide is sourced from PubChem (CID 54787240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).