4-(cyclopropylmethyl)-N-(3-methoxypropyl)piperazine-1-carbothioamide

C13H25N3OS — CID 115587768

IUPAC4-(cyclopropylmethyl)-N-(3-methoxypropyl)piperazine-1-carbothioamide
SMILESCOCCCNC(=S)N1CCN(CC2CC2)CC1
InChIInChI=1S/C13H25N3OS/c1-17-10-2-5-14-13(18)16-8-6-15(7-9-16)11-12-3-4-12/h12H,2-11H2,1H3,(H,14,18)
InChIKeyWKQAJAYIWVLFBV-UHFFFAOYSA-N
MW271.43 g/mol
LogP0.93
Rot. Bonds6

About 4-(cyclopropylmethyl)-N-(3-methoxypropyl)piperazine-1-carbothioamide

4-(cyclopropylmethyl)-N-(3-methoxypropyl)piperazine-1-carbothioamide (PubChem CID 115587768) has the molecular formula C13H25N3OS and a molecular weight of 271.43 g/mol. Its IUPAC name is 4-(cyclopropylmethyl)-N-(3-methoxypropyl)piperazine-1-carbothioamide.

Molecular Properties

Compound Name4-(cyclopropylmethyl)-N-(3-methoxypropyl)piperazine-1-carbothioamide
PubChem CID115587768
Molecular FormulaC13H25N3OS
Molecular Weight271.43 g/mol
Exact Mass271.17
IUPAC Name4-(cyclopropylmethyl)-N-(3-methoxypropyl)piperazine-1-carbothioamide
SMILESCOCCCNC(=S)N1CCN(CC2CC2)CC1
InChIInChI=1S/C13H25N3OS/c1-17-10-2-5-14-13(18)16-8-6-15(7-9-16)11-12-3-4-12/h12H,2-11H2,1H3,(H,14,18)
InChIKeyWKQAJAYIWVLFBV-UHFFFAOYSA-N
XLogP0.93
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.43
LogP ≤ 50.93
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

4-ethyl-N-(3-methoxypropyl)piperidine-1-carbothioamide
CID 115587885
4-tert-butyl-N-(3-methoxypropyl)piperidine-1-carbothioamide
CID 113236851
N-(3-methoxypropyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbothioamide
CID 115690715
N-(3-methoxypropyl)-4-propylazepane-1-carbothioamide
CID 115598192
4-ethyl-N-(2-methoxyethyl)piperazine-1-carbothioamide
CID 3191985
4-(furan-2-ylmethyl)-N-(3-methoxypropyl)piperazine-1-carbothioamide
CID 3191989
N-(3-methoxypropyl)-2,6-dimethylmorpholine-4-carbothioamide
CID 4767625
(2R,6R)-N-(3-methoxypropyl)-2,6-dimethylmorpholine-4-carbothioamide
CID 51389640
4-[(3,4-dichlorophenyl)methyl]-N-(3-methoxypropyl)piperazine-1-carbothioamide
CID 4770339
4-[2-(dimethylamino)ethyl]-N-(3-ethoxypropyl)piperazine-1-carbothioamide
CID 60675369
4-[(dimethylamino)methyl]-N-(2-methoxyethyl)piperidine-1-carbothioamide
CID 113224046
N-(3-methoxypropyl)-2-methylthiomorpholine-4-carbothioamide
CID 115611482

Frequently Asked Questions

What is the IUPAC name of 4-(cyclopropylmethyl)-N-(3-methoxypropyl)piperazine-1-carbothioamide?
The IUPAC name of 4-(cyclopropylmethyl)-N-(3-methoxypropyl)piperazine-1-carbothioamide (CID 115587768) is 4-(cyclopropylmethyl)-N-(3-methoxypropyl)piperazine-1-carbothioamide.
What is the SMILES notation for 4-(cyclopropylmethyl)-N-(3-methoxypropyl)piperazine-1-carbothioamide?
The canonical SMILES for 4-(cyclopropylmethyl)-N-(3-methoxypropyl)piperazine-1-carbothioamide is COCCCNC(=S)N1CCN(CC2CC2)CC1.
What is the InChIKey of 4-(cyclopropylmethyl)-N-(3-methoxypropyl)piperazine-1-carbothioamide?
The InChIKey is WKQAJAYIWVLFBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3OS/c1-17-10-2-5-14-13(18)16-8-6-15(7-9-16)11-12-3-4-12/h12H,2-11H2,1H3,(H,14,18).
What are the key properties of 4-(cyclopropylmethyl)-N-(3-methoxypropyl)piperazine-1-carbothioamide?
4-(cyclopropylmethyl)-N-(3-methoxypropyl)piperazine-1-carbothioamide has a molecular weight of 271.43 g/mol, XLogP of 0.93, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclopropylmethyl)-N-(3-methoxypropyl)piperazine-1-carbothioamide is sourced from PubChem (CID 115587768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).