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

C26H19N3OS2 — CID 54859148

IUPACN-[[4-(1,3-benzothiazol-2-ylmethyl)phenyl]carbamothioyl]naphthalene-1-carboxamide
SMILESO=C(NC(=S)Nc1ccc(Cc2nc3ccccc3s2)cc1)c1cccc2ccccc12
InChIInChI=1S/C26H19N3OS2/c30-25(21-9-5-7-18-6-1-2-8-20(18)21)29-26(31)27-19-14-12-17(13-15-19)16-24-28-22-10-3-4-11-23(22)32-24/h1-15H,16H2,(H2,27,29,30,31)
InChIKeyDWWNGSUACYLYFQ-UHFFFAOYSA-N
MW453.59 g/mol
LogP6.17
Rot. Bonds4

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

N-[[4-(1,3-benzothiazol-2-ylmethyl)phenyl]carbamothioyl]naphthalene-1-carboxamide (PubChem CID 54859148) has the molecular formula C26H19N3OS2 and a molecular weight of 453.59 g/mol. Its IUPAC name is N-[[4-(1,3-benzothiazol-2-ylmethyl)phenyl]carbamothioyl]naphthalene-1-carboxamide.

Molecular Properties

Compound NameN-[[4-(1,3-benzothiazol-2-ylmethyl)phenyl]carbamothioyl]naphthalene-1-carboxamide
PubChem CID54859148
Molecular FormulaC26H19N3OS2
Molecular Weight453.59 g/mol
Exact Mass453.10
IUPAC NameN-[[4-(1,3-benzothiazol-2-ylmethyl)phenyl]carbamothioyl]naphthalene-1-carboxamide
SMILESO=C(NC(=S)Nc1ccc(Cc2nc3ccccc3s2)cc1)c1cccc2ccccc12
InChIInChI=1S/C26H19N3OS2/c30-25(21-9-5-7-18-6-1-2-8-20(18)21)29-26(31)27-19-14-12-17(13-15-19)16-24-28-22-10-3-4-11-23(22)32-24/h1-15H,16H2,(H2,27,29,30,31)
InChIKeyDWWNGSUACYLYFQ-UHFFFAOYSA-N
XLogP6.17
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.59
LogP ≤ 56.17
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-[[4-(1,3-benzothiazol-2-ylmethyl)phenyl]carbamothioyl]thiophene-2-carboxamide
CID 54859155
N-(1,3-benzothiazol-2-ylcarbamothioyl)naphthalene-1-carboxamide
CID 3442954
N-[[4-(1,3-benzothiazol-2-ylmethyl)phenyl]carbamothioyl]-3,4-dichlorobenzamide
CID 54859141
1-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-3-benzylthiourea
CID 8628473
(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]-3-propan-2-yloxybenzamide
CID 54859187
N-[[4-(1,3-benzothiazol-2-ylmethyl)phenyl]carbamothioyl]-4-butoxybenzamide
CID 54859202
N-[[4-(1,3-benzothiazol-2-ylmethyl)phenyl]carbamothioyl]-2-(2,4-dichloro-6-methylphenoxy)acetamide
CID 54859128
N-[[4-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-2-chlorobenzamide
CID 2268428
N-[[2-(1,3-benzothiazol-2-yl)-4-bromophenyl]carbamothioyl]naphthalene-1-carboxamide
CID 4302130
N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-3-chlorobenzamide
CID 54857994
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]naphthalene-1-carboxamide?
The IUPAC name of N-[[4-(1,3-benzothiazol-2-ylmethyl)phenyl]carbamothioyl]naphthalene-1-carboxamide (CID 54859148) is N-[[4-(1,3-benzothiazol-2-ylmethyl)phenyl]carbamothioyl]naphthalene-1-carboxamide.
What is the SMILES notation for N-[[4-(1,3-benzothiazol-2-ylmethyl)phenyl]carbamothioyl]naphthalene-1-carboxamide?
The canonical SMILES for N-[[4-(1,3-benzothiazol-2-ylmethyl)phenyl]carbamothioyl]naphthalene-1-carboxamide is O=C(NC(=S)Nc1ccc(Cc2nc3ccccc3s2)cc1)c1cccc2ccccc12.
What is the InChIKey of N-[[4-(1,3-benzothiazol-2-ylmethyl)phenyl]carbamothioyl]naphthalene-1-carboxamide?
The InChIKey is DWWNGSUACYLYFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19N3OS2/c30-25(21-9-5-7-18-6-1-2-8-20(18)21)29-26(31)27-19-14-12-17(13-15-19)16-24-28-22-10-3-4-11-23(22)32-24/h1-15H,16H2,(H2,27,29,30,31).
What are the key properties of N-[[4-(1,3-benzothiazol-2-ylmethyl)phenyl]carbamothioyl]naphthalene-1-carboxamide?
N-[[4-(1,3-benzothiazol-2-ylmethyl)phenyl]carbamothioyl]naphthalene-1-carboxamide has a molecular weight of 453.59 g/mol, XLogP of 6.17, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(1,3-benzothiazol-2-ylmethyl)phenyl]carbamothioyl]naphthalene-1-carboxamide is sourced from PubChem (CID 54859148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).