N-(2,3-dihydro-1H-inden-5-yl)-4-(2-hydroxyethyl)piperazine-1-carbothioamide

C16H23N3OS — CID 71887446

IUPACN-(2,3-dihydro-1H-inden-5-yl)-4-(2-hydroxyethyl)piperazine-1-carbothioamide
SMILESOCCN1CCN(C(=S)Nc2ccc3c(c2)CCC3)CC1
InChIInChI=1S/C16H23N3OS/c20-11-10-18-6-8-19(9-7-18)16(21)17-15-5-4-13-2-1-3-14(13)12-15/h4-5,12,20H,1-3,6-11H2,(H,17,21)
InChIKeySPUMOUNVPSDLQX-UHFFFAOYSA-N
MW305.45 g/mol
LogP1.48
Rot. Bonds3

About N-(2,3-dihydro-1H-inden-5-yl)-4-(2-hydroxyethyl)piperazine-1-carbothioamide

N-(2,3-dihydro-1H-inden-5-yl)-4-(2-hydroxyethyl)piperazine-1-carbothioamide (PubChem CID 71887446) has the molecular formula C16H23N3OS and a molecular weight of 305.45 g/mol. Its IUPAC name is N-(2,3-dihydro-1H-inden-5-yl)-4-(2-hydroxyethyl)piperazine-1-carbothioamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1H-inden-5-yl)-4-(2-hydroxyethyl)piperazine-1-carbothioamide
PubChem CID71887446
Molecular FormulaC16H23N3OS
Molecular Weight305.45 g/mol
Exact Mass305.16
IUPAC NameN-(2,3-dihydro-1H-inden-5-yl)-4-(2-hydroxyethyl)piperazine-1-carbothioamide
SMILESOCCN1CCN(C(=S)Nc2ccc3c(c2)CCC3)CC1
InChIInChI=1S/C16H23N3OS/c20-11-10-18-6-8-19(9-7-18)16(21)17-15-5-4-13-2-1-3-14(13)12-15/h4-5,12,20H,1-3,6-11H2,(H,17,21)
InChIKeySPUMOUNVPSDLQX-UHFFFAOYSA-N
XLogP1.48
TPSA38.74 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.45
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[4-[[4-(2-hydroxyethyl)piperazine-1-carbothioyl]amino]phenyl]acetate
CID 899231
N-(2,3-dihydro-1H-inden-5-yl)-4-[(4-methylphenyl)methyl]piperazine-1-carboxamide
CID 17249562
1-(2,3-dihydro-1H-inden-5-yl)-2-[2-(4-ethylpiperazin-1-yl)ethyl]guanidine
CID 111057218
N-(2,3-dihydro-1H-inden-5-yl)-2-pyrrolidin-1-ylacetamide
CID 1429488
N-(2,3-dihydro-1H-inden-5-yl)-4-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]-4-oxobutanamide
CID 75277364
N-(2,3-dihydro-1H-inden-5-yl)-5-hydroxypentanamide
CID 79199175
1-(2,3-dihydro-1H-inden-5-yl)-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]urea
CID 51118566
N-(2,3-dihydro-1H-inden-5-yl)-4-[1-[(4-propan-2-ylphenyl)methyl]imidazol-2-yl]piperidine-1-carbothioamide
CID 3802814
N-(3,4-dichlorophenyl)-4-(2-hydroxyethyl)-1,4-diazepane-1-carboxamide
CID 63310216
4-[2-(diethylamino)-2-oxoethyl]-N-(2,3-dihydro-1H-inden-5-yl)-1,4-diazepane-1-carboxamide
CID 86987417
4-[(2-chloro-4-fluorophenyl)methyl]-N-(2,3-dihydro-1H-inden-5-yl)piperazine-1-carboxamide
CID 17249741
N-(5,6,7,8-tetrahydronaphthalen-2-yl)propanamide
CID 59873074

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1H-inden-5-yl)-4-(2-hydroxyethyl)piperazine-1-carbothioamide?
The IUPAC name of N-(2,3-dihydro-1H-inden-5-yl)-4-(2-hydroxyethyl)piperazine-1-carbothioamide (CID 71887446) is N-(2,3-dihydro-1H-inden-5-yl)-4-(2-hydroxyethyl)piperazine-1-carbothioamide.
What is the SMILES notation for N-(2,3-dihydro-1H-inden-5-yl)-4-(2-hydroxyethyl)piperazine-1-carbothioamide?
The canonical SMILES for N-(2,3-dihydro-1H-inden-5-yl)-4-(2-hydroxyethyl)piperazine-1-carbothioamide is OCCN1CCN(C(=S)Nc2ccc3c(c2)CCC3)CC1.
What is the InChIKey of N-(2,3-dihydro-1H-inden-5-yl)-4-(2-hydroxyethyl)piperazine-1-carbothioamide?
The InChIKey is SPUMOUNVPSDLQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3OS/c20-11-10-18-6-8-19(9-7-18)16(21)17-15-5-4-13-2-1-3-14(13)12-15/h4-5,12,20H,1-3,6-11H2,(H,17,21).
What are the key properties of N-(2,3-dihydro-1H-inden-5-yl)-4-(2-hydroxyethyl)piperazine-1-carbothioamide?
N-(2,3-dihydro-1H-inden-5-yl)-4-(2-hydroxyethyl)piperazine-1-carbothioamide has a molecular weight of 305.45 g/mol, XLogP of 1.48, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1H-inden-5-yl)-4-(2-hydroxyethyl)piperazine-1-carbothioamide is sourced from PubChem (CID 71887446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).