N'-[2-[(2-propan-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetyl]cyclohexanecarbohydrazide

C22H30N4O2S2 — CID 1466906

IUPACN'-[2-[(2-propan-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetyl]cyclohexanecarbohydrazide
SMILESCC(C)c1nc(SCC(=O)NNC(=O)C2CCCCC2)c2c3c(sc2n1)CCCC3
InChIInChI=1S/C22H30N4O2S2/c1-13(2)19-23-21(18-15-10-6-7-11-16(15)30-22(18)24-19)29-12-17(27)25-26-20(28)14-8-4-3-5-9-14/h13-14H,3-12H2,1-2H3,(H,25,27)(H,26,28)
InChIKeyBCDKBTHJKCVZIG-UHFFFAOYSA-N
MW446.64 g/mol
LogP4.51
Rot. Bonds5

About N'-[2-[(2-propan-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetyl]cyclohexanecarbohydrazide

N'-[2-[(2-propan-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetyl]cyclohexanecarbohydrazide (PubChem CID 1466906) has the molecular formula C22H30N4O2S2 and a molecular weight of 446.64 g/mol. Its IUPAC name is N'-[2-[(2-propan-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetyl]cyclohexanecarbohydrazide.

Molecular Properties

Compound NameN'-[2-[(2-propan-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetyl]cyclohexanecarbohydrazide
PubChem CID1466906
Molecular FormulaC22H30N4O2S2
Molecular Weight446.64 g/mol
Exact Mass446.18
IUPAC NameN'-[2-[(2-propan-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetyl]cyclohexanecarbohydrazide
SMILESCC(C)c1nc(SCC(=O)NNC(=O)C2CCCCC2)c2c3c(sc2n1)CCCC3
InChIInChI=1S/C22H30N4O2S2/c1-13(2)19-23-21(18-15-10-6-7-11-16(15)30-22(18)24-19)29-12-17(27)25-26-20(28)14-8-4-3-5-9-14/h13-14H,3-12H2,1-2H3,(H,25,27)(H,26,28)
InChIKeyBCDKBTHJKCVZIG-UHFFFAOYSA-N
XLogP4.51
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.64
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N'-[2-[(2-propan-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetyl]cyclohexanecarbohydrazide with MolForge

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Related Compounds

N-cyclohexyl-2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetamide
CID 1180734
2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-N-propan-2-ylacetamide
CID 2612494
N-[(1S)-1-cyclopropylethyl]-2-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-yl)sulfanyl]acetamide
CID 8577999
N-cyclohexyl-2-(5,6-dimethyl-2-propan-2-ylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
CID 1440736
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[(7-methyl-2-propan-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetamide
CID 3200129
N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetamide
CID 6601322
2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-N-(4-phenylbutan-2-yl)acetamide
CID 3486879
N-[2,6-di(propan-2-yl)phenyl]-2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetamide
CID 4037440
5-propan-2-yl-3-pyrrolidin-1-yl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraene
CID 24716007
N-(4-acetamidophenyl)-2-[(2-cyclopropyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetamide
CID 1435180
N-cyclopropyl-2-(5,6-dimethyl-2-propan-2-ylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
CID 3218952
2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-N-(3-propan-2-yloxypropyl)acetamide
CID 8577894

Frequently Asked Questions

What is the IUPAC name of N'-[2-[(2-propan-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetyl]cyclohexanecarbohydrazide?
The IUPAC name of N'-[2-[(2-propan-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetyl]cyclohexanecarbohydrazide (CID 1466906) is N'-[2-[(2-propan-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetyl]cyclohexanecarbohydrazide.
What is the SMILES notation for N'-[2-[(2-propan-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetyl]cyclohexanecarbohydrazide?
The canonical SMILES for N'-[2-[(2-propan-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetyl]cyclohexanecarbohydrazide is CC(C)c1nc(SCC(=O)NNC(=O)C2CCCCC2)c2c3c(sc2n1)CCCC3.
What is the InChIKey of N'-[2-[(2-propan-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetyl]cyclohexanecarbohydrazide?
The InChIKey is BCDKBTHJKCVZIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O2S2/c1-13(2)19-23-21(18-15-10-6-7-11-16(15)30-22(18)24-19)29-12-17(27)25-26-20(28)14-8-4-3-5-9-14/h13-14H,3-12H2,1-2H3,(H,25,27)(H,26,28).
What are the key properties of N'-[2-[(2-propan-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetyl]cyclohexanecarbohydrazide?
N'-[2-[(2-propan-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetyl]cyclohexanecarbohydrazide has a molecular weight of 446.64 g/mol, XLogP of 4.51, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-[(2-propan-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetyl]cyclohexanecarbohydrazide is sourced from PubChem (CID 1466906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).