5-bromo-N-(2-hydroxypropylcarbamothioyl)-2-propoxybenzamide

C14H19BrN2O3S — CID 17161975

IUPAC5-bromo-N-(2-hydroxypropylcarbamothioyl)-2-propoxybenzamide
SMILESCCCOc1ccc(Br)cc1C(=O)NC(=S)NCC(C)O
InChIInChI=1S/C14H19BrN2O3S/c1-3-6-20-12-5-4-10(15)7-11(12)13(19)17-14(21)16-8-9(2)18/h4-5,7,9,18H,3,6,8H2,1-2H3,(H2,16,17,19,21)
InChIKeyHYZQVWGLTYSQAC-UHFFFAOYSA-N
MW375.29 g/mol
LogP2.22
Rot. Bonds6

About 5-bromo-N-(2-hydroxypropylcarbamothioyl)-2-propoxybenzamide

5-bromo-N-(2-hydroxypropylcarbamothioyl)-2-propoxybenzamide (PubChem CID 17161975) has the molecular formula C14H19BrN2O3S and a molecular weight of 375.29 g/mol. Its IUPAC name is 5-bromo-N-(2-hydroxypropylcarbamothioyl)-2-propoxybenzamide.

Molecular Properties

Compound Name5-bromo-N-(2-hydroxypropylcarbamothioyl)-2-propoxybenzamide
PubChem CID17161975
Molecular FormulaC14H19BrN2O3S
Molecular Weight375.29 g/mol
Exact Mass374.03
IUPAC Name5-bromo-N-(2-hydroxypropylcarbamothioyl)-2-propoxybenzamide
SMILESCCCOc1ccc(Br)cc1C(=O)NC(=S)NCC(C)O
InChIInChI=1S/C14H19BrN2O3S/c1-3-6-20-12-5-4-10(15)7-11(12)13(19)17-14(21)16-8-9(2)18/h4-5,7,9,18H,3,6,8H2,1-2H3,(H2,16,17,19,21)
InChIKeyHYZQVWGLTYSQAC-UHFFFAOYSA-N
XLogP2.22
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.29
LogP ≤ 52.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-N-(butylcarbamothioyl)-2-propoxybenzamide
CID 17143051
5-bromo-N-(butylcarbamothioyl)-2-(3-methylbutoxy)benzamide
CID 17143050
5-bromo-N-[(4-methylphenyl)carbamothioyl]-2-propoxybenzamide
CID 17351997
5-bromo-2-propoxy-N-[(4-propoxyphenyl)carbamothioyl]benzamide
CID 17352134
5-bromo-2-butoxy-N-[(4-propan-2-yloxyphenyl)methylcarbamothioyl]benzamide
CID 43911267
5-bromo-N-(dipropylcarbamothioyl)-2-propoxybenzamide
CID 17352064
5-bromo-N-(2-methoxyethylcarbamothioyl)-2-(2-methylpropoxy)benzamide
CID 17051210
5-bromo-N-[[[4-(2-methylpropoxy)benzoyl]amino]carbamothioyl]-2-propoxybenzamide
CID 17352443
N-(2-hydroxypropylcarbamothioyl)-2-(2-methoxyethoxy)benzamide
CID 17161980
5-bromo-2-butoxy-N-[2-(diethylamino)ethylcarbamothioyl]benzamide
CID 17218571
5-bromo-N-[(4-carbamoylphenyl)carbamothioyl]-2-propoxybenzamide
CID 17351970
5-bromo-2-(3-methylbutoxy)-N-(propan-2-ylcarbamothioyl)benzamide
CID 17351056

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-(2-hydroxypropylcarbamothioyl)-2-propoxybenzamide?
The IUPAC name of 5-bromo-N-(2-hydroxypropylcarbamothioyl)-2-propoxybenzamide (CID 17161975) is 5-bromo-N-(2-hydroxypropylcarbamothioyl)-2-propoxybenzamide.
What is the SMILES notation for 5-bromo-N-(2-hydroxypropylcarbamothioyl)-2-propoxybenzamide?
The canonical SMILES for 5-bromo-N-(2-hydroxypropylcarbamothioyl)-2-propoxybenzamide is CCCOc1ccc(Br)cc1C(=O)NC(=S)NCC(C)O.
What is the InChIKey of 5-bromo-N-(2-hydroxypropylcarbamothioyl)-2-propoxybenzamide?
The InChIKey is HYZQVWGLTYSQAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O3S/c1-3-6-20-12-5-4-10(15)7-11(12)13(19)17-14(21)16-8-9(2)18/h4-5,7,9,18H,3,6,8H2,1-2H3,(H2,16,17,19,21).
What are the key properties of 5-bromo-N-(2-hydroxypropylcarbamothioyl)-2-propoxybenzamide?
5-bromo-N-(2-hydroxypropylcarbamothioyl)-2-propoxybenzamide has a molecular weight of 375.29 g/mol, XLogP of 2.22, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-(2-hydroxypropylcarbamothioyl)-2-propoxybenzamide is sourced from PubChem (CID 17161975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).