N-[(1S)-2,2,2-trichloro-1-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioylamino]ethyl]butanamide

C16H19Cl3N4OS2 — CID 26723402

IUPACN-[(1S)-2,2,2-trichloro-1-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioylamino]ethyl]butanamide
SMILESCCCC(=O)N[C@@H](NC(=S)Nc1sc2c(c1C#N)CCCC2)C(Cl)(Cl)Cl
InChIInChI=1S/C16H19Cl3N4OS2/c1-2-5-12(24)21-14(16(17,18)19)23-15(25)22-13-10(8-20)9-6-3-4-7-11(9)26-13/h14H,2-7H2,1H3,(H,21,24)(H2,22,23,25)/t14-/m0/s1
InChIKeyCQEIDCSYRBARLU-AWEZNQCLSA-N
MW453.85 g/mol
LogP4.40
Rot. Bonds5

About N-[(1S)-2,2,2-trichloro-1-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioylamino]ethyl]butanamide

N-[(1S)-2,2,2-trichloro-1-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioylamino]ethyl]butanamide (PubChem CID 26723402) has the molecular formula C16H19Cl3N4OS2 and a molecular weight of 453.85 g/mol. Its IUPAC name is N-[(1S)-2,2,2-trichloro-1-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioylamino]ethyl]butanamide.

Molecular Properties

Compound NameN-[(1S)-2,2,2-trichloro-1-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioylamino]ethyl]butanamide
PubChem CID26723402
Molecular FormulaC16H19Cl3N4OS2
Molecular Weight453.85 g/mol
Exact Mass452.01
IUPAC NameN-[(1S)-2,2,2-trichloro-1-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioylamino]ethyl]butanamide
SMILESCCCC(=O)N[C@@H](NC(=S)Nc1sc2c(c1C#N)CCCC2)C(Cl)(Cl)Cl
InChIInChI=1S/C16H19Cl3N4OS2/c1-2-5-12(24)21-14(16(17,18)19)23-15(25)22-13-10(8-20)9-6-3-4-7-11(9)26-13/h14H,2-7H2,1H3,(H,21,24)(H2,22,23,25)/t14-/m0/s1
InChIKeyCQEIDCSYRBARLU-AWEZNQCLSA-N
XLogP4.40
TPSA76.95 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.85
LogP ≤ 54.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[2,2,2-trichloro-1-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioylamino]ethyl]acetamide
CID 2830533
4-chloro-N-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]-4-methylpentanamide
CID 3459845
3-phenyl-N-[2,2,2-trichloro-1-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioylamino]ethyl]prop-2-enamide
CID 2830507
(E)-3-phenyl-N-[(1S)-2,2,2-trichloro-1-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioylamino]ethyl]prop-2-enamide
CID 2135077
N-[2,2,2-trichloro-1-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]ethyl]propanamide
CID 3607339
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)hexanamide
CID 4134135
2-phenyl-N-[(1S)-2,2,2-trichloro-1-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]ethyl]acetamide
CID 7032437
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-(dipropylamino)propanamide
CID 34599896
N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)heptanamide
CID 3334122
N,N'-bis(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pentanediamide
CID 3131765
2-amino-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)pentanamide
CID 61260035
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]propanamide
CID 9050116

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2,2,2-trichloro-1-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioylamino]ethyl]butanamide?
The IUPAC name of N-[(1S)-2,2,2-trichloro-1-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioylamino]ethyl]butanamide (CID 26723402) is N-[(1S)-2,2,2-trichloro-1-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioylamino]ethyl]butanamide.
What is the SMILES notation for N-[(1S)-2,2,2-trichloro-1-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioylamino]ethyl]butanamide?
The canonical SMILES for N-[(1S)-2,2,2-trichloro-1-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioylamino]ethyl]butanamide is CCCC(=O)N[C@@H](NC(=S)Nc1sc2c(c1C#N)CCCC2)C(Cl)(Cl)Cl.
What is the InChIKey of N-[(1S)-2,2,2-trichloro-1-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioylamino]ethyl]butanamide?
The InChIKey is CQEIDCSYRBARLU-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H19Cl3N4OS2/c1-2-5-12(24)21-14(16(17,18)19)23-15(25)22-13-10(8-20)9-6-3-4-7-11(9)26-13/h14H,2-7H2,1H3,(H,21,24)(H2,22,23,25)/t14-/m0/s1.
What are the key properties of N-[(1S)-2,2,2-trichloro-1-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioylamino]ethyl]butanamide?
N-[(1S)-2,2,2-trichloro-1-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioylamino]ethyl]butanamide has a molecular weight of 453.85 g/mol, XLogP of 4.40, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2,2,2-trichloro-1-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioylamino]ethyl]butanamide is sourced from PubChem (CID 26723402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).