N-(2-methoxyethyl)-4-propan-2-ylpiperazine-1-carbothioamide

C11H23N3OS — CID 115579030

IUPACN-(2-methoxyethyl)-4-propan-2-ylpiperazine-1-carbothioamide
SMILESCOCCNC(=S)N1CCN(C(C)C)CC1
InChIInChI=1S/C11H23N3OS/c1-10(2)13-5-7-14(8-6-13)11(16)12-4-9-15-3/h10H,4-9H2,1-3H3,(H,12,16)
InChIKeyVJHPFVIHJNBQOR-UHFFFAOYSA-N
MW245.39 g/mol
LogP0.53
Rot. Bonds4

About N-(2-methoxyethyl)-4-propan-2-ylpiperazine-1-carbothioamide

N-(2-methoxyethyl)-4-propan-2-ylpiperazine-1-carbothioamide (PubChem CID 115579030) has the molecular formula C11H23N3OS and a molecular weight of 245.39 g/mol. Its IUPAC name is N-(2-methoxyethyl)-4-propan-2-ylpiperazine-1-carbothioamide.

Molecular Properties

Compound NameN-(2-methoxyethyl)-4-propan-2-ylpiperazine-1-carbothioamide
PubChem CID115579030
Molecular FormulaC11H23N3OS
Molecular Weight245.39 g/mol
Exact Mass245.16
IUPAC NameN-(2-methoxyethyl)-4-propan-2-ylpiperazine-1-carbothioamide
SMILESCOCCNC(=S)N1CCN(C(C)C)CC1
InChIInChI=1S/C11H23N3OS/c1-10(2)13-5-7-14(8-6-13)11(16)12-4-9-15-3/h10H,4-9H2,1-3H3,(H,12,16)
InChIKeyVJHPFVIHJNBQOR-UHFFFAOYSA-N
XLogP0.53
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.39
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

N-(2-methoxyethyl)-4-propan-2-ylpiperazine-1-carboxamide
CID 113103320
4-ethyl-N-(2-methoxyethyl)piperazine-1-carbothioamide
CID 3191985
N-(2-methoxyethyl)-1,4-thiazepane-4-carbothioamide
CID 115587666
4-[(dimethylamino)methyl]-N-(2-methoxyethyl)piperidine-1-carbothioamide
CID 113224046
4-(2-chlorophenyl)-N-(2-methoxyethyl)piperazine-1-carbothioamide
CID 8626829
N-(2-methoxyethyl)-1,3-dihydroisoindole-2-carbothioamide
CID 115616217
4-(cyclopropylmethyl)-N-(3-methoxypropyl)piperazine-1-carbothioamide
CID 115587768
N-cyclopropyl-4-propan-2-ylpiperazine-1-carbothioamide
CID 115579026
1-(1-methoxyethenyl)-4-propan-2-yl-1,4-diazepane
CID 118968946
4-(4-tert-butylphenyl)sulfonyl-N-(2-methoxyethyl)piperazine-1-carbothioamide
CID 8677531
4-[(3-fluorophenyl)methyl]-N-(2-methoxyethyl)piperazine-1-carbothioamide
CID 2170942
1-(2-methoxyethyl)-3-(2-piperidin-1-ylpropyl)thiourea
CID 113225528

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyethyl)-4-propan-2-ylpiperazine-1-carbothioamide?
The IUPAC name of N-(2-methoxyethyl)-4-propan-2-ylpiperazine-1-carbothioamide (CID 115579030) is N-(2-methoxyethyl)-4-propan-2-ylpiperazine-1-carbothioamide.
What is the SMILES notation for N-(2-methoxyethyl)-4-propan-2-ylpiperazine-1-carbothioamide?
The canonical SMILES for N-(2-methoxyethyl)-4-propan-2-ylpiperazine-1-carbothioamide is COCCNC(=S)N1CCN(C(C)C)CC1.
What is the InChIKey of N-(2-methoxyethyl)-4-propan-2-ylpiperazine-1-carbothioamide?
The InChIKey is VJHPFVIHJNBQOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23N3OS/c1-10(2)13-5-7-14(8-6-13)11(16)12-4-9-15-3/h10H,4-9H2,1-3H3,(H,12,16).
What are the key properties of N-(2-methoxyethyl)-4-propan-2-ylpiperazine-1-carbothioamide?
N-(2-methoxyethyl)-4-propan-2-ylpiperazine-1-carbothioamide has a molecular weight of 245.39 g/mol, XLogP of 0.53, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyethyl)-4-propan-2-ylpiperazine-1-carbothioamide is sourced from PubChem (CID 115579030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).