N-[[4-(1,3-benzothiazol-2-yl)phenyl]methylcarbamothioyl]-4-butoxybenzamide

C26H25N3O2S2 — CID 3951391

IUPACN-[[4-(1,3-benzothiazol-2-yl)phenyl]methylcarbamothioyl]-4-butoxybenzamide
SMILESCCCCOc1ccc(C(=O)NC(=S)NCc2ccc(-c3nc4ccccc4s3)cc2)cc1
InChIInChI=1S/C26H25N3O2S2/c1-2-3-16-31-21-14-12-19(13-15-21)24(30)29-26(32)27-17-18-8-10-20(11-9-18)25-28-22-6-4-5-7-23(22)33-25/h4-15H,2-3,16-17H2,1H3,(H2,27,29,30,32)
InChIKeyARPNMVUXBYCAGM-UHFFFAOYSA-N
MW475.64 g/mol
LogP5.95
Rot. Bonds8

About N-[[4-(1,3-benzothiazol-2-yl)phenyl]methylcarbamothioyl]-4-butoxybenzamide

N-[[4-(1,3-benzothiazol-2-yl)phenyl]methylcarbamothioyl]-4-butoxybenzamide (PubChem CID 3951391) has the molecular formula C26H25N3O2S2 and a molecular weight of 475.64 g/mol. Its IUPAC name is N-[[4-(1,3-benzothiazol-2-yl)phenyl]methylcarbamothioyl]-4-butoxybenzamide.

Molecular Properties

Compound NameN-[[4-(1,3-benzothiazol-2-yl)phenyl]methylcarbamothioyl]-4-butoxybenzamide
PubChem CID3951391
Molecular FormulaC26H25N3O2S2
Molecular Weight475.64 g/mol
Exact Mass475.14
IUPAC NameN-[[4-(1,3-benzothiazol-2-yl)phenyl]methylcarbamothioyl]-4-butoxybenzamide
SMILESCCCCOc1ccc(C(=O)NC(=S)NCc2ccc(-c3nc4ccccc4s3)cc2)cc1
InChIInChI=1S/C26H25N3O2S2/c1-2-3-16-31-21-14-12-19(13-15-21)24(30)29-26(32)27-17-18-8-10-20(11-9-18)25-28-22-6-4-5-7-23(22)33-25/h4-15H,2-3,16-17H2,1H3,(H2,27,29,30,32)
InChIKeyARPNMVUXBYCAGM-UHFFFAOYSA-N
XLogP5.95
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.64
LogP ≤ 55.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-(1,3-benzothiazol-2-yl)phenyl]methylcarbamothioyl]-3-ethoxybenzamide
CID 4283032
N-[[4-(1,3-benzothiazol-2-yl)phenyl]methylcarbamothioyl]naphthalene-2-carboxamide
CID 5032546
N-(benzylcarbamothioyl)-4-heptoxybenzamide
CID 4950896
N-[[4-(1,3-benzothiazol-2-ylmethyl)phenyl]carbamothioyl]-4-butoxybenzamide
CID 54859202
4-hexoxy-N-[(4-methoxyphenyl)methylcarbamothioyl]benzamide
CID 17230544
N-[(4-methylphenyl)methylcarbamothioyl]-4-propoxybenzamide
CID 46762058
N-[[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]-3-butoxybenzamide
CID 17114762
N-[[4-(1,3-benzothiazol-2-yl)phenyl]methylcarbamothioyl]-3-methylbutanamide
CID 3499117
N-[[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]carbamothioyl]-3-butoxybenzamide
CID 4508371
N-[[4-(1,3-benzothiazol-2-yl)phenyl]methylcarbamothioyl]-3-nitrobenzamide
CID 17104281
2-[4-(1,3-benzothiazol-2-yl)phenoxy]-N-[(4-methoxyphenyl)methyl]acetamide
CID 7706771
N-[[2-(1,3-benzothiazol-2-yl)-4-bromophenyl]carbamothioyl]-4-propoxybenzamide
CID 3379093

Frequently Asked Questions

What is the IUPAC name of N-[[4-(1,3-benzothiazol-2-yl)phenyl]methylcarbamothioyl]-4-butoxybenzamide?
The IUPAC name of N-[[4-(1,3-benzothiazol-2-yl)phenyl]methylcarbamothioyl]-4-butoxybenzamide (CID 3951391) is N-[[4-(1,3-benzothiazol-2-yl)phenyl]methylcarbamothioyl]-4-butoxybenzamide.
What is the SMILES notation for N-[[4-(1,3-benzothiazol-2-yl)phenyl]methylcarbamothioyl]-4-butoxybenzamide?
The canonical SMILES for N-[[4-(1,3-benzothiazol-2-yl)phenyl]methylcarbamothioyl]-4-butoxybenzamide is CCCCOc1ccc(C(=O)NC(=S)NCc2ccc(-c3nc4ccccc4s3)cc2)cc1.
What is the InChIKey of N-[[4-(1,3-benzothiazol-2-yl)phenyl]methylcarbamothioyl]-4-butoxybenzamide?
The InChIKey is ARPNMVUXBYCAGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O2S2/c1-2-3-16-31-21-14-12-19(13-15-21)24(30)29-26(32)27-17-18-8-10-20(11-9-18)25-28-22-6-4-5-7-23(22)33-25/h4-15H,2-3,16-17H2,1H3,(H2,27,29,30,32).
What are the key properties of N-[[4-(1,3-benzothiazol-2-yl)phenyl]methylcarbamothioyl]-4-butoxybenzamide?
N-[[4-(1,3-benzothiazol-2-yl)phenyl]methylcarbamothioyl]-4-butoxybenzamide has a molecular weight of 475.64 g/mol, XLogP of 5.95, 8 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-yl)phenyl]methylcarbamothioyl]-4-butoxybenzamide is sourced from PubChem (CID 3951391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).