4-butan-2-yloxy-N-[[2-(3-chloro-4-methoxyphenyl)benzotriazol-5-yl]carbamothioyl]benzamide

C25H24ClN5O3S — CID 3645366

IUPAC4-butan-2-yloxy-N-[[2-(3-chloro-4-methoxyphenyl)benzotriazol-5-yl]carbamothioyl]benzamide
SMILESCCC(C)Oc1ccc(C(=O)NC(=S)Nc2ccc3nn(-c4ccc(OC)c(Cl)c4)nc3c2)cc1
InChIInChI=1S/C25H24ClN5O3S/c1-4-15(2)34-19-9-5-16(6-10-19)24(32)28-25(35)27-17-7-11-21-22(13-17)30-31(29-21)18-8-12-23(33-3)20(26)14-18/h5-15H,4H2,1-3H3,(H2,27,28,32,35)
InChIKeyKDRLDQXJJPCZCE-UHFFFAOYSA-N
MW510.02 g/mol
LogP5.39
Rot. Bonds7

About 4-butan-2-yloxy-N-[[2-(3-chloro-4-methoxyphenyl)benzotriazol-5-yl]carbamothioyl]benzamide

4-butan-2-yloxy-N-[[2-(3-chloro-4-methoxyphenyl)benzotriazol-5-yl]carbamothioyl]benzamide (PubChem CID 3645366) has the molecular formula C25H24ClN5O3S and a molecular weight of 510.02 g/mol. Its IUPAC name is 4-butan-2-yloxy-N-[[2-(3-chloro-4-methoxyphenyl)benzotriazol-5-yl]carbamothioyl]benzamide.

Molecular Properties

Compound Name4-butan-2-yloxy-N-[[2-(3-chloro-4-methoxyphenyl)benzotriazol-5-yl]carbamothioyl]benzamide
PubChem CID3645366
Molecular FormulaC25H24ClN5O3S
Molecular Weight510.02 g/mol
Exact Mass509.13
IUPAC Name4-butan-2-yloxy-N-[[2-(3-chloro-4-methoxyphenyl)benzotriazol-5-yl]carbamothioyl]benzamide
SMILESCCC(C)Oc1ccc(C(=O)NC(=S)Nc2ccc3nn(-c4ccc(OC)c(Cl)c4)nc3c2)cc1
InChIInChI=1S/C25H24ClN5O3S/c1-4-15(2)34-19-9-5-16(6-10-19)24(32)28-25(35)27-17-7-11-21-22(13-17)30-31(29-21)18-8-12-23(33-3)20(26)14-18/h5-15H,4H2,1-3H3,(H2,27,28,32,35)
InChIKeyKDRLDQXJJPCZCE-UHFFFAOYSA-N
XLogP5.39
TPSA90.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.02
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[(2S)-butan-2-yl]oxy-N-[2-(3-chloro-4-methoxyphenyl)benzotriazol-5-yl]benzamide
CID 29093951
3-[(2S)-butan-2-yl]oxy-N-[2-(3-chloro-4-methoxyphenyl)benzotriazol-5-yl]benzamide
CID 29093949
4-butan-2-yloxy-N-(3-chloro-4-methoxyphenyl)benzamide
CID 17141302
4-[(2R)-butan-2-yl]oxy-N-[2-(4-methylphenyl)benzotriazol-5-yl]benzamide
CID 29093821
4-[(2S)-butan-2-yl]oxy-N-[2-(4-fluorophenyl)benzotriazol-5-yl]benzamide
CID 29093869
4-[(2R)-butan-2-yl]oxy-N-[[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]benzamide
CID 27235798
N-[[2-(3-chloro-4-methoxyphenyl)benzotriazol-5-yl]carbamothioyl]-2-iodobenzamide
CID 1016818
N-[2-(3-chloro-4-methoxyphenyl)benzotriazol-5-yl]-3,5-dimethoxybenzamide
CID 17220209
N-[2-(3-chloro-4-methoxyphenyl)benzotriazol-5-yl]-4-phenylmethoxybenzamide
CID 17220216
4-chloro-N-[[2-(4-chlorophenyl)benzotriazol-5-yl]carbamothioyl]benzamide
CID 3521330
3-bromo-N-[(4-butan-2-yloxyphenyl)carbamothioyl]-4-methoxybenzamide
CID 17160721
N-[2-(3-chloro-4-methoxyphenyl)benzotriazol-5-yl]-2,4-dimethoxybenzamide
CID 17027052

Frequently Asked Questions

What is the IUPAC name of 4-butan-2-yloxy-N-[[2-(3-chloro-4-methoxyphenyl)benzotriazol-5-yl]carbamothioyl]benzamide?
The IUPAC name of 4-butan-2-yloxy-N-[[2-(3-chloro-4-methoxyphenyl)benzotriazol-5-yl]carbamothioyl]benzamide (CID 3645366) is 4-butan-2-yloxy-N-[[2-(3-chloro-4-methoxyphenyl)benzotriazol-5-yl]carbamothioyl]benzamide.
What is the SMILES notation for 4-butan-2-yloxy-N-[[2-(3-chloro-4-methoxyphenyl)benzotriazol-5-yl]carbamothioyl]benzamide?
The canonical SMILES for 4-butan-2-yloxy-N-[[2-(3-chloro-4-methoxyphenyl)benzotriazol-5-yl]carbamothioyl]benzamide is CCC(C)Oc1ccc(C(=O)NC(=S)Nc2ccc3nn(-c4ccc(OC)c(Cl)c4)nc3c2)cc1.
What is the InChIKey of 4-butan-2-yloxy-N-[[2-(3-chloro-4-methoxyphenyl)benzotriazol-5-yl]carbamothioyl]benzamide?
The InChIKey is KDRLDQXJJPCZCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN5O3S/c1-4-15(2)34-19-9-5-16(6-10-19)24(32)28-25(35)27-17-7-11-21-22(13-17)30-31(29-21)18-8-12-23(33-3)20(26)14-18/h5-15H,4H2,1-3H3,(H2,27,28,32,35).
What are the key properties of 4-butan-2-yloxy-N-[[2-(3-chloro-4-methoxyphenyl)benzotriazol-5-yl]carbamothioyl]benzamide?
4-butan-2-yloxy-N-[[2-(3-chloro-4-methoxyphenyl)benzotriazol-5-yl]carbamothioyl]benzamide has a molecular weight of 510.02 g/mol, XLogP of 5.39, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butan-2-yloxy-N-[[2-(3-chloro-4-methoxyphenyl)benzotriazol-5-yl]carbamothioyl]benzamide is sourced from PubChem (CID 3645366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).