N-[[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamothioyl]propanamide

C17H23N3OS2 — CID 26012806

IUPACN-[[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamothioyl]propanamide
SMILESCCC(=O)NC(=S)Nc1sc2c(c1C#N)CC[C@@H](C(C)(C)C)C2
InChIInChI=1S/C17H23N3OS2/c1-5-14(21)19-16(22)20-15-12(9-18)11-7-6-10(17(2,3)4)8-13(11)23-15/h10H,5-8H2,1-4H3,(H2,19,20,21,22)/t10-/m1/s1
InChIKeyZFTHWAIWOIKKQW-SNVBAGLBSA-N
MW349.53 g/mol
LogP3.99
Rot. Bonds2

About N-[[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamothioyl]propanamide

N-[[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamothioyl]propanamide (PubChem CID 26012806) has the molecular formula C17H23N3OS2 and a molecular weight of 349.53 g/mol. Its IUPAC name is N-[[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamothioyl]propanamide.

Molecular Properties

Compound NameN-[[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamothioyl]propanamide
PubChem CID26012806
Molecular FormulaC17H23N3OS2
Molecular Weight349.53 g/mol
Exact Mass349.13
IUPAC NameN-[[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamothioyl]propanamide
SMILESCCC(=O)NC(=S)Nc1sc2c(c1C#N)CC[C@@H](C(C)(C)C)C2
InChIInChI=1S/C17H23N3OS2/c1-5-14(21)19-16(22)20-15-12(9-18)11-7-6-10(17(2,3)4)8-13(11)23-15/h10H,5-8H2,1-4H3,(H2,19,20,21,22)/t10-/m1/s1
InChIKeyZFTHWAIWOIKKQW-SNVBAGLBSA-N
XLogP3.99
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.53
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamothioyl]benzamide
CID 40551403
4-tert-butyl-N-[[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamothioyl]benzamide
CID 26019165
N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-chloropropanamide
CID 5140936
3-bromo-N-[[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamothioyl]benzamide
CID 26020265
4-butoxy-N-[(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]benzamide
CID 17109914
4-[(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-4-oxobutanoate
CID 3678738
N-[(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]-3-chlorobenzamide
CID 22779594
2-bromo-N-[[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamothioyl]benzamide
CID 26020263
N-[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2,2,2-trichloroacetamide
CID 1028271
N-[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-pyrrolidin-1-ylacetamide
CID 2056584
N-[[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamothioyl]-4-phenylmethoxybenzamide
CID 26020277
N-[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(4-propylpiperazin-1-yl)acetamide
CID 29055839

Frequently Asked Questions

What is the IUPAC name of N-[[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamothioyl]propanamide?
The IUPAC name of N-[[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamothioyl]propanamide (CID 26012806) is N-[[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamothioyl]propanamide.
What is the SMILES notation for N-[[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamothioyl]propanamide?
The canonical SMILES for N-[[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamothioyl]propanamide is CCC(=O)NC(=S)Nc1sc2c(c1C#N)CC[C@@H](C(C)(C)C)C2.
What is the InChIKey of N-[[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamothioyl]propanamide?
The InChIKey is ZFTHWAIWOIKKQW-SNVBAGLBSA-N. The full InChI is InChI=1S/C17H23N3OS2/c1-5-14(21)19-16(22)20-15-12(9-18)11-7-6-10(17(2,3)4)8-13(11)23-15/h10H,5-8H2,1-4H3,(H2,19,20,21,22)/t10-/m1/s1.
What are the key properties of N-[[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamothioyl]propanamide?
N-[[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamothioyl]propanamide has a molecular weight of 349.53 g/mol, XLogP of 3.99, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamothioyl]propanamide is sourced from PubChem (CID 26012806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).