4-(4-methoxyphenyl)sulfonyl-N-[(1R,2R)-2-methylcyclohexyl]piperazine-1-carbothioamide

C19H29N3O3S2 — CID 8745015

IUPAC4-(4-methoxyphenyl)sulfonyl-N-[(1R,2R)-2-methylcyclohexyl]piperazine-1-carbothioamide
SMILESCOc1ccc(S(=O)(=O)N2CCN(C(=S)N[C@@H]3CCCC[C@H]3C)CC2)cc1
InChIInChI=1S/C19H29N3O3S2/c1-15-5-3-4-6-18(15)20-19(26)21-11-13-22(14-12-21)27(23,24)17-9-7-16(25-2)8-10-17/h7-10,15,18H,3-6,11-14H2,1-2H3,(H,20,26)/t15-,18-/m1/s1
InChIKeyYVOMMAQGSKVOKE-CRAIPNDOSA-N
MW411.59 g/mol
LogP2.45
Rot. Bonds4

About 4-(4-methoxyphenyl)sulfonyl-N-[(1R,2R)-2-methylcyclohexyl]piperazine-1-carbothioamide

4-(4-methoxyphenyl)sulfonyl-N-[(1R,2R)-2-methylcyclohexyl]piperazine-1-carbothioamide (PubChem CID 8745015) has the molecular formula C19H29N3O3S2 and a molecular weight of 411.59 g/mol. Its IUPAC name is 4-(4-methoxyphenyl)sulfonyl-N-[(1R,2R)-2-methylcyclohexyl]piperazine-1-carbothioamide.

Molecular Properties

Compound Name4-(4-methoxyphenyl)sulfonyl-N-[(1R,2R)-2-methylcyclohexyl]piperazine-1-carbothioamide
PubChem CID8745015
Molecular FormulaC19H29N3O3S2
Molecular Weight411.59 g/mol
Exact Mass411.17
IUPAC Name4-(4-methoxyphenyl)sulfonyl-N-[(1R,2R)-2-methylcyclohexyl]piperazine-1-carbothioamide
SMILESCOc1ccc(S(=O)(=O)N2CCN(C(=S)N[C@@H]3CCCC[C@H]3C)CC2)cc1
InChIInChI=1S/C19H29N3O3S2/c1-15-5-3-4-6-18(15)20-19(26)21-11-13-22(14-12-21)27(23,24)17-9-7-16(25-2)8-10-17/h7-10,15,18H,3-6,11-14H2,1-2H3,(H,20,26)/t15-,18-/m1/s1
InChIKeyYVOMMAQGSKVOKE-CRAIPNDOSA-N
XLogP2.45
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.59
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-N-[(1S,2S)-2-methylcyclohexyl]propanamide
CID 8746280
2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-N-[(2-methylcyclohexyl)carbamoyl]acetamide
CID 55353755
4-(2-fluorophenyl)sulfonyl-N-[(1S,2R)-2-methylcyclohexyl]piperazine-1-carbothioamide
CID 8745724
N-cyclohexyl-4-(4-ethoxyphenyl)sulfonylpiperazine-1-carbothioamide
CID 8745095
1-[(1S,2R)-2-methylcyclohexyl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)thiourea
CID 8624511
[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-[(1S,2R)-2-methylcyclopropyl]methanone
CID 9496499
N-[2-(4-methoxyphenyl)ethyl]-4-(4-methoxyphenyl)sulfonylpiperazine-1-carbothioamide
CID 17375609
N-(2-bicyclo[2.2.1]heptanyl)-4-(4-methylphenyl)sulfonylpiperazine-1-carbothioamide
CID 17376319
N-(4-ethylphenyl)-4-(4-methoxyphenyl)sulfonylpiperazine-1-carbothioamide
CID 8659962
(2R)-N-[(1S,2R)-2-methylcyclohexyl]-2-(4-morpholin-4-ylsulfonylphenoxy)propanamide
CID 9332032
N-[(1S,2R)-2-methylcyclohexyl]-4-piperidin-1-ylsulfonylbenzamide
CID 9463751
2-(cyclopropylmethylamino)-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]ethanone;hydrochloride
CID 119678690

Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxyphenyl)sulfonyl-N-[(1R,2R)-2-methylcyclohexyl]piperazine-1-carbothioamide?
The IUPAC name of 4-(4-methoxyphenyl)sulfonyl-N-[(1R,2R)-2-methylcyclohexyl]piperazine-1-carbothioamide (CID 8745015) is 4-(4-methoxyphenyl)sulfonyl-N-[(1R,2R)-2-methylcyclohexyl]piperazine-1-carbothioamide.
What is the SMILES notation for 4-(4-methoxyphenyl)sulfonyl-N-[(1R,2R)-2-methylcyclohexyl]piperazine-1-carbothioamide?
The canonical SMILES for 4-(4-methoxyphenyl)sulfonyl-N-[(1R,2R)-2-methylcyclohexyl]piperazine-1-carbothioamide is COc1ccc(S(=O)(=O)N2CCN(C(=S)N[C@@H]3CCCC[C@H]3C)CC2)cc1.
What is the InChIKey of 4-(4-methoxyphenyl)sulfonyl-N-[(1R,2R)-2-methylcyclohexyl]piperazine-1-carbothioamide?
The InChIKey is YVOMMAQGSKVOKE-CRAIPNDOSA-N. The full InChI is InChI=1S/C19H29N3O3S2/c1-15-5-3-4-6-18(15)20-19(26)21-11-13-22(14-12-21)27(23,24)17-9-7-16(25-2)8-10-17/h7-10,15,18H,3-6,11-14H2,1-2H3,(H,20,26)/t15-,18-/m1/s1.
What are the key properties of 4-(4-methoxyphenyl)sulfonyl-N-[(1R,2R)-2-methylcyclohexyl]piperazine-1-carbothioamide?
4-(4-methoxyphenyl)sulfonyl-N-[(1R,2R)-2-methylcyclohexyl]piperazine-1-carbothioamide has a molecular weight of 411.59 g/mol, XLogP of 2.45, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxyphenyl)sulfonyl-N-[(1R,2R)-2-methylcyclohexyl]piperazine-1-carbothioamide is sourced from PubChem (CID 8745015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).