N-[[4-(1,3-benzothiazol-2-ylmethyl)phenyl]carbamothioyl]thiophene-2-carboxamide

C20H15N3OS3 — CID 54859155

IUPACN-[[4-(1,3-benzothiazol-2-ylmethyl)phenyl]carbamothioyl]thiophene-2-carboxamide
SMILESO=C(NC(=S)Nc1ccc(Cc2nc3ccccc3s2)cc1)c1cccs1
InChIInChI=1S/C20H15N3OS3/c24-19(17-6-3-11-26-17)23-20(25)21-14-9-7-13(8-10-14)12-18-22-15-4-1-2-5-16(15)27-18/h1-11H,12H2,(H2,21,23,24,25)
InChIKeyFNNIFDGAHOGIBD-UHFFFAOYSA-N
MW409.56 g/mol
LogP5.08
Rot. Bonds4

About N-[[4-(1,3-benzothiazol-2-ylmethyl)phenyl]carbamothioyl]thiophene-2-carboxamide

N-[[4-(1,3-benzothiazol-2-ylmethyl)phenyl]carbamothioyl]thiophene-2-carboxamide (PubChem CID 54859155) has the molecular formula C20H15N3OS3 and a molecular weight of 409.56 g/mol. Its IUPAC name is N-[[4-(1,3-benzothiazol-2-ylmethyl)phenyl]carbamothioyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[[4-(1,3-benzothiazol-2-ylmethyl)phenyl]carbamothioyl]thiophene-2-carboxamide
PubChem CID54859155
Molecular FormulaC20H15N3OS3
Molecular Weight409.56 g/mol
Exact Mass409.04
IUPAC NameN-[[4-(1,3-benzothiazol-2-ylmethyl)phenyl]carbamothioyl]thiophene-2-carboxamide
SMILESO=C(NC(=S)Nc1ccc(Cc2nc3ccccc3s2)cc1)c1cccs1
InChIInChI=1S/C20H15N3OS3/c24-19(17-6-3-11-26-17)23-20(25)21-14-9-7-13(8-10-14)12-18-22-15-4-1-2-5-16(15)27-18/h1-11H,12H2,(H2,21,23,24,25)
InChIKeyFNNIFDGAHOGIBD-UHFFFAOYSA-N
XLogP5.08
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.56
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-(1,3-benzothiazol-2-ylmethyl)phenyl]carbamothioyl]naphthalene-1-carboxamide
CID 54859148
N-[[4-(1,3-benzothiazol-2-ylmethyl)phenyl]carbamothioyl]-3,4-dichlorobenzamide
CID 54859141
(E)-N-[[4-(1,3-benzothiazol-2-ylmethyl)phenyl]carbamothioyl]-3-phenylprop-2-enamide
CID 54859151
N-[[4-(1,3-benzothiazol-2-ylmethyl)phenyl]carbamothioyl]-4-butoxybenzamide
CID 54859202
1-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-3-benzylthiourea
CID 8628473
N-[[4-(1,3-benzothiazol-2-ylmethyl)phenyl]carbamothioyl]-3-propan-2-yloxybenzamide
CID 54859187
N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-3-methylthiophene-2-carboxamide
CID 42116254
(2S)-N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 42117230
N-(phenylcarbamothioyl)thiophene-2-carboxamide
CID 817333
N-(1,3-benzothiazol-2-ylmethyl)thiophene-2-carboxamide
CID 18110672
N-[[2-(thiophene-2-carbonylcarbamothioylamino)-1,3-benzothiazol-6-yl]carbamothioyl]thiophene-2-carboxamide
CID 17273939
N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-3,5-dimethoxybenzamide
CID 8699405

Frequently Asked Questions

What is the IUPAC name of N-[[4-(1,3-benzothiazol-2-ylmethyl)phenyl]carbamothioyl]thiophene-2-carboxamide?
The IUPAC name of N-[[4-(1,3-benzothiazol-2-ylmethyl)phenyl]carbamothioyl]thiophene-2-carboxamide (CID 54859155) is N-[[4-(1,3-benzothiazol-2-ylmethyl)phenyl]carbamothioyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[[4-(1,3-benzothiazol-2-ylmethyl)phenyl]carbamothioyl]thiophene-2-carboxamide?
The canonical SMILES for N-[[4-(1,3-benzothiazol-2-ylmethyl)phenyl]carbamothioyl]thiophene-2-carboxamide is O=C(NC(=S)Nc1ccc(Cc2nc3ccccc3s2)cc1)c1cccs1.
What is the InChIKey of N-[[4-(1,3-benzothiazol-2-ylmethyl)phenyl]carbamothioyl]thiophene-2-carboxamide?
The InChIKey is FNNIFDGAHOGIBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N3OS3/c24-19(17-6-3-11-26-17)23-20(25)21-14-9-7-13(8-10-14)12-18-22-15-4-1-2-5-16(15)27-18/h1-11H,12H2,(H2,21,23,24,25).
What are the key properties of N-[[4-(1,3-benzothiazol-2-ylmethyl)phenyl]carbamothioyl]thiophene-2-carboxamide?
N-[[4-(1,3-benzothiazol-2-ylmethyl)phenyl]carbamothioyl]thiophene-2-carboxamide has a molecular weight of 409.56 g/mol, XLogP of 5.08, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(1,3-benzothiazol-2-ylmethyl)phenyl]carbamothioyl]thiophene-2-carboxamide is sourced from PubChem (CID 54859155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).