(2-bromo-5-sulfanylphenyl)-(4-cyclopropylpiperazin-1-yl)methanone

C14H17BrN2OS — CID 107024684

IUPAC(2-bromo-5-sulfanylphenyl)-(4-cyclopropylpiperazin-1-yl)methanone
SMILESO=C(c1cc(S)ccc1Br)N1CCN(C2CC2)CC1
InChIInChI=1S/C14H17BrN2OS/c15-13-4-3-11(19)9-12(13)14(18)17-7-5-16(6-8-17)10-1-2-10/h3-4,9-10,19H,1-2,5-8H2
InChIKeySIVMJDUMQPRKOP-UHFFFAOYSA-N
MW341.27 g/mol
LogP2.66
Rot. Bonds2

About (2-bromo-5-sulfanylphenyl)-(4-cyclopropylpiperazin-1-yl)methanone

(2-bromo-5-sulfanylphenyl)-(4-cyclopropylpiperazin-1-yl)methanone (PubChem CID 107024684) has the molecular formula C14H17BrN2OS and a molecular weight of 341.27 g/mol. Its IUPAC name is (2-bromo-5-sulfanylphenyl)-(4-cyclopropylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name(2-bromo-5-sulfanylphenyl)-(4-cyclopropylpiperazin-1-yl)methanone
PubChem CID107024684
Molecular FormulaC14H17BrN2OS
Molecular Weight341.27 g/mol
Exact Mass340.02
IUPAC Name(2-bromo-5-sulfanylphenyl)-(4-cyclopropylpiperazin-1-yl)methanone
SMILESO=C(c1cc(S)ccc1Br)N1CCN(C2CC2)CC1
InChIInChI=1S/C14H17BrN2OS/c15-13-4-3-11(19)9-12(13)14(18)17-7-5-16(6-8-17)10-1-2-10/h3-4,9-10,19H,1-2,5-8H2
InChIKeySIVMJDUMQPRKOP-UHFFFAOYSA-N
XLogP2.66
TPSA23.55 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.27
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(2-chloro-5-sulfanylphenyl)-(4-cyclopropylpiperazin-1-yl)methanone
CID 107024682
(2-bromo-5-sulfanylphenyl)-(3-piperidin-1-ylpyrrolidin-1-yl)methanone
CID 107029385
1-(2-bromo-5-sulfanylbenzoyl)piperidine-4-carboxamide
CID 107020826
(2-bromo-5-sulfanylphenyl)-(4-methoxypiperidin-1-yl)methanone
CID 107022638
(2-bromo-5-sulfanylphenyl)-[4-(methoxymethyl)piperidin-1-yl]methanone
CID 107030318
(3-aminopiperidin-1-yl)-(2-bromo-5-sulfanylphenyl)methanone
CID 107023960
(2-bromo-5-sulfanylphenyl)-(4,4-diethylpiperidin-1-yl)methanone
CID 107029315
(2-bromo-5-sulfanylphenyl)-(4-butan-2-ylpiperazin-1-yl)methanone
CID 107028580
(5-bromo-2-chlorophenyl)-(4-cyclopropylpiperazin-1-yl)methanone
CID 54912287
(4-cyclopentylpiperazin-1-yl)-(2,4-dibromophenyl)methanone
CID 103882393
(2-bromo-5-sulfanylphenyl)-(3,3,4-trimethylpiperazin-1-yl)methanone
CID 107029870
(2-bromo-5-sulfanylphenyl)-[3-(dimethylamino)piperidin-1-yl]methanone
CID 107031635

Frequently Asked Questions

What is the IUPAC name of (2-bromo-5-sulfanylphenyl)-(4-cyclopropylpiperazin-1-yl)methanone?
The IUPAC name of (2-bromo-5-sulfanylphenyl)-(4-cyclopropylpiperazin-1-yl)methanone (CID 107024684) is (2-bromo-5-sulfanylphenyl)-(4-cyclopropylpiperazin-1-yl)methanone.
What is the SMILES notation for (2-bromo-5-sulfanylphenyl)-(4-cyclopropylpiperazin-1-yl)methanone?
The canonical SMILES for (2-bromo-5-sulfanylphenyl)-(4-cyclopropylpiperazin-1-yl)methanone is O=C(c1cc(S)ccc1Br)N1CCN(C2CC2)CC1.
What is the InChIKey of (2-bromo-5-sulfanylphenyl)-(4-cyclopropylpiperazin-1-yl)methanone?
The InChIKey is SIVMJDUMQPRKOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2OS/c15-13-4-3-11(19)9-12(13)14(18)17-7-5-16(6-8-17)10-1-2-10/h3-4,9-10,19H,1-2,5-8H2.
What are the key properties of (2-bromo-5-sulfanylphenyl)-(4-cyclopropylpiperazin-1-yl)methanone?
(2-bromo-5-sulfanylphenyl)-(4-cyclopropylpiperazin-1-yl)methanone has a molecular weight of 341.27 g/mol, XLogP of 2.66, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-5-sulfanylphenyl)-(4-cyclopropylpiperazin-1-yl)methanone is sourced from PubChem (CID 107024684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).