N-[(4-butan-2-yloxyphenyl)carbamothioyl]-3-chloro-1-benzothiophene-2-carboxamide

C20H19ClN2O2S2 — CID 17160713

IUPACN-[(4-butan-2-yloxyphenyl)carbamothioyl]-3-chloro-1-benzothiophene-2-carboxamide
SMILESCCC(C)Oc1ccc(NC(=S)NC(=O)c2sc3ccccc3c2Cl)cc1
InChIInChI=1S/C20H19ClN2O2S2/c1-3-12(2)25-14-10-8-13(9-11-14)22-20(26)23-19(24)18-17(21)15-6-4-5-7-16(15)27-18/h4-12H,3H2,1-2H3,(H2,22,23,24,26)
InChIKeyNQMGNODFINQGAW-UHFFFAOYSA-N
MW418.97 g/mol
LogP5.86
Rot. Bonds5

About N-[(4-butan-2-yloxyphenyl)carbamothioyl]-3-chloro-1-benzothiophene-2-carboxamide

N-[(4-butan-2-yloxyphenyl)carbamothioyl]-3-chloro-1-benzothiophene-2-carboxamide (PubChem CID 17160713) has the molecular formula C20H19ClN2O2S2 and a molecular weight of 418.97 g/mol. Its IUPAC name is N-[(4-butan-2-yloxyphenyl)carbamothioyl]-3-chloro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(4-butan-2-yloxyphenyl)carbamothioyl]-3-chloro-1-benzothiophene-2-carboxamide
PubChem CID17160713
Molecular FormulaC20H19ClN2O2S2
Molecular Weight418.97 g/mol
Exact Mass418.06
IUPAC NameN-[(4-butan-2-yloxyphenyl)carbamothioyl]-3-chloro-1-benzothiophene-2-carboxamide
SMILESCCC(C)Oc1ccc(NC(=S)NC(=O)c2sc3ccccc3c2Cl)cc1
InChIInChI=1S/C20H19ClN2O2S2/c1-3-12(2)25-14-10-8-13(9-11-14)22-20(26)23-19(24)18-17(21)15-6-4-5-7-16(15)27-18/h4-12H,3H2,1-2H3,(H2,22,23,24,26)
InChIKeyNQMGNODFINQGAW-UHFFFAOYSA-N
XLogP5.86
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.97
LogP ≤ 55.86
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

3-chloro-N-[(4-propan-2-yloxyphenyl)carbamothioyl]-1-benzothiophene-2-carboxamide
CID 17339980
3-chloro-N-[[4-(propan-2-ylcarbamoyl)phenyl]carbamothioyl]-1-benzothiophene-2-carboxamide
CID 26158362
N-[(4-acetylphenyl)carbamothioyl]-3-chloro-1-benzothiophene-2-carboxamide
CID 1097001
3-chloro-N-[[4-(methylcarbamoyl)phenyl]carbamothioyl]-1-benzothiophene-2-carboxamide
CID 28642881
3-chloro-N-[[4-(diethylcarbamoyl)phenyl]carbamothioyl]-1-benzothiophene-2-carboxamide
CID 17197083
3-chloro-N-[[3-(1-phenylethoxy)phenyl]carbamothioyl]-1-benzothiophene-2-carboxamide
CID 21041728
N-[(4-butan-2-yloxyphenyl)carbamothioyl]-4-propan-2-yloxybenzamide
CID 17160769
3-chloro-N-[[4-(piperidin-1-ylmethyl)phenyl]carbamothioyl]-1-benzothiophene-2-carboxamide
CID 3316135
3-chloro-N-[[4-(diethylamino)phenyl]carbamothioyl]-6-methoxy-1-benzothiophene-2-carboxamide
CID 3395981
3,6-dichloro-N-[(4-propan-2-ylphenyl)carbamothioyl]-1-benzothiophene-2-carboxamide
CID 3939700
N-[[4-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]carbamothioyl]-3-chloro-1-benzothiophene-2-carboxamide
CID 40871284
N-[4-[(4-butan-2-yloxybenzoyl)carbamothioylamino]phenyl]-2-methylbenzamide
CID 17251830

Frequently Asked Questions

What is the IUPAC name of N-[(4-butan-2-yloxyphenyl)carbamothioyl]-3-chloro-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[(4-butan-2-yloxyphenyl)carbamothioyl]-3-chloro-1-benzothiophene-2-carboxamide (CID 17160713) is N-[(4-butan-2-yloxyphenyl)carbamothioyl]-3-chloro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[(4-butan-2-yloxyphenyl)carbamothioyl]-3-chloro-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[(4-butan-2-yloxyphenyl)carbamothioyl]-3-chloro-1-benzothiophene-2-carboxamide is CCC(C)Oc1ccc(NC(=S)NC(=O)c2sc3ccccc3c2Cl)cc1.
What is the InChIKey of N-[(4-butan-2-yloxyphenyl)carbamothioyl]-3-chloro-1-benzothiophene-2-carboxamide?
The InChIKey is NQMGNODFINQGAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN2O2S2/c1-3-12(2)25-14-10-8-13(9-11-14)22-20(26)23-19(24)18-17(21)15-6-4-5-7-16(15)27-18/h4-12H,3H2,1-2H3,(H2,22,23,24,26).
What are the key properties of N-[(4-butan-2-yloxyphenyl)carbamothioyl]-3-chloro-1-benzothiophene-2-carboxamide?
N-[(4-butan-2-yloxyphenyl)carbamothioyl]-3-chloro-1-benzothiophene-2-carboxamide has a molecular weight of 418.97 g/mol, XLogP of 5.86, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-butan-2-yloxyphenyl)carbamothioyl]-3-chloro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 17160713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).