1-[(3-chloro-1-benzothiophene-2-carbonyl)carbamothioyl]piperidine-3-carboxamide

C16H16ClN3O2S2 — CID 23904003

IUPAC1-[(3-chloro-1-benzothiophene-2-carbonyl)carbamothioyl]piperidine-3-carboxamide
SMILESNC(=O)C1CCCN(C(=S)NC(=O)c2sc3ccccc3c2Cl)C1
InChIInChI=1S/C16H16ClN3O2S2/c17-12-10-5-1-2-6-11(10)24-13(12)15(22)19-16(23)20-7-3-4-9(8-20)14(18)21/h1-2,5-6,9H,3-4,7-8H2,(H2,18,21)(H,19,22,23)
InChIKeyPIVHUQWYXUDEFK-UHFFFAOYSA-N
MW381.91 g/mol
LogP2.77
Rot. Bonds2

About 1-[(3-chloro-1-benzothiophene-2-carbonyl)carbamothioyl]piperidine-3-carboxamide

1-[(3-chloro-1-benzothiophene-2-carbonyl)carbamothioyl]piperidine-3-carboxamide (PubChem CID 23904003) has the molecular formula C16H16ClN3O2S2 and a molecular weight of 381.91 g/mol. Its IUPAC name is 1-[(3-chloro-1-benzothiophene-2-carbonyl)carbamothioyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name1-[(3-chloro-1-benzothiophene-2-carbonyl)carbamothioyl]piperidine-3-carboxamide
PubChem CID23904003
Molecular FormulaC16H16ClN3O2S2
Molecular Weight381.91 g/mol
Exact Mass381.04
IUPAC Name1-[(3-chloro-1-benzothiophene-2-carbonyl)carbamothioyl]piperidine-3-carboxamide
SMILESNC(=O)C1CCCN(C(=S)NC(=O)c2sc3ccccc3c2Cl)C1
InChIInChI=1S/C16H16ClN3O2S2/c17-12-10-5-1-2-6-11(10)24-13(12)15(22)19-16(23)20-7-3-4-9(8-20)14(18)21/h1-2,5-6,9H,3-4,7-8H2,(H2,18,21)(H,19,22,23)
InChIKeyPIVHUQWYXUDEFK-UHFFFAOYSA-N
XLogP2.77
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.91
LogP ≤ 52.77
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-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-3-chloro-1-benzothiophene-2-carboxamide
CID 4937991
3-chloro-N'-(cyclohexanecarbonyl)-1-benzothiophene-2-carbohydrazide
CID 923362
3-chloro-N-[[4-(piperidin-1-ylmethyl)phenyl]carbamothioyl]-1-benzothiophene-2-carboxamide
CID 3316135
[4-(3-chloro-1-benzothiophene-2-carbonyl)-1,4-diazepan-1-yl]-(3-chloro-1-benzothiophen-2-yl)methanone
CID 1000910
N-(1-azabicyclo[2.2.2]octan-3-yl)-3-chloro-1-benzothiophene-2-carboxamide
CID 4012468
O-propyl N-(3-chloro-1-benzothiophene-2-carbonyl)carbamothioate
CID 2227579
(3R)-1-[(2-methylpyrazole-3-carbonyl)carbamothioyl]piperidine-3-carboxamide
CID 7027365
3-chloro-1-benzothiophene-2-carbohydrazide
CID 606925
(3S)-1-N-(2-chlorophenyl)piperidine-1,3-dicarboxamide
CID 7366630
(3S)-1-[(2-methylphenyl)carbamothioyl]piperidine-3-carboxamide
CID 8628888
O-propan-2-yl N-(3-chloro-1-benzothiophene-2-carbonyl)carbamothioate
CID 780000
methyl 2-[(2S)-1-[(3-chloro-1-benzothiophene-2-carbonyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 2236757

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chloro-1-benzothiophene-2-carbonyl)carbamothioyl]piperidine-3-carboxamide?
The IUPAC name of 1-[(3-chloro-1-benzothiophene-2-carbonyl)carbamothioyl]piperidine-3-carboxamide (CID 23904003) is 1-[(3-chloro-1-benzothiophene-2-carbonyl)carbamothioyl]piperidine-3-carboxamide.
What is the SMILES notation for 1-[(3-chloro-1-benzothiophene-2-carbonyl)carbamothioyl]piperidine-3-carboxamide?
The canonical SMILES for 1-[(3-chloro-1-benzothiophene-2-carbonyl)carbamothioyl]piperidine-3-carboxamide is NC(=O)C1CCCN(C(=S)NC(=O)c2sc3ccccc3c2Cl)C1.
What is the InChIKey of 1-[(3-chloro-1-benzothiophene-2-carbonyl)carbamothioyl]piperidine-3-carboxamide?
The InChIKey is PIVHUQWYXUDEFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN3O2S2/c17-12-10-5-1-2-6-11(10)24-13(12)15(22)19-16(23)20-7-3-4-9(8-20)14(18)21/h1-2,5-6,9H,3-4,7-8H2,(H2,18,21)(H,19,22,23).
What are the key properties of 1-[(3-chloro-1-benzothiophene-2-carbonyl)carbamothioyl]piperidine-3-carboxamide?
1-[(3-chloro-1-benzothiophene-2-carbonyl)carbamothioyl]piperidine-3-carboxamide has a molecular weight of 381.91 g/mol, XLogP of 2.77, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chloro-1-benzothiophene-2-carbonyl)carbamothioyl]piperidine-3-carboxamide is sourced from PubChem (CID 23904003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).