3-[(2S)-butan-2-yl]oxy-N-[[(4-chlorobenzoyl)amino]carbamothioyl]benzamide

C19H20ClN3O3S — CID 40614004

IUPAC3-[(2S)-butan-2-yl]oxy-N-[[(4-chlorobenzoyl)amino]carbamothioyl]benzamide
SMILESCC[C@H](C)Oc1cccc(C(=O)NC(=S)NNC(=O)c2ccc(Cl)cc2)c1
InChIInChI=1S/C19H20ClN3O3S/c1-3-12(2)26-16-6-4-5-14(11-16)17(24)21-19(27)23-22-18(25)13-7-9-15(20)10-8-13/h4-12H,3H2,1-2H3,(H,22,25)(H2,21,23,24,27)/t12-/m0/s1
InChIKeyXDCJANDITLNJHK-LBPRGKRZSA-N
MW405.91 g/mol
LogP3.47
Rot. Bonds5

About 3-[(2S)-butan-2-yl]oxy-N-[[(4-chlorobenzoyl)amino]carbamothioyl]benzamide

3-[(2S)-butan-2-yl]oxy-N-[[(4-chlorobenzoyl)amino]carbamothioyl]benzamide (PubChem CID 40614004) has the molecular formula C19H20ClN3O3S and a molecular weight of 405.91 g/mol. Its IUPAC name is 3-[(2S)-butan-2-yl]oxy-N-[[(4-chlorobenzoyl)amino]carbamothioyl]benzamide.

Molecular Properties

Compound Name3-[(2S)-butan-2-yl]oxy-N-[[(4-chlorobenzoyl)amino]carbamothioyl]benzamide
PubChem CID40614004
Molecular FormulaC19H20ClN3O3S
Molecular Weight405.91 g/mol
Exact Mass405.09
IUPAC Name3-[(2S)-butan-2-yl]oxy-N-[[(4-chlorobenzoyl)amino]carbamothioyl]benzamide
SMILESCC[C@H](C)Oc1cccc(C(=O)NC(=S)NNC(=O)c2ccc(Cl)cc2)c1
InChIInChI=1S/C19H20ClN3O3S/c1-3-12(2)26-16-6-4-5-14(11-16)17(24)21-19(27)23-22-18(25)13-7-9-15(20)10-8-13/h4-12H,3H2,1-2H3,(H,22,25)(H2,21,23,24,27)/t12-/m0/s1
InChIKeyXDCJANDITLNJHK-LBPRGKRZSA-N
XLogP3.47
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.91
LogP ≤ 53.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(2S)-butan-2-yl]oxy-N'-(4-chlorobenzoyl)benzohydrazide
CID 40614005
3-butan-2-yloxy-N-[[(3,4-dimethoxybenzoyl)amino]carbamothioyl]benzamide
CID 17150253
N-(benzamidocarbamothioyl)-4-butan-2-yloxybenzamide
CID 17141736
N-[[(3-bromo-4-methoxybenzoyl)amino]carbamothioyl]-3-butan-2-yloxybenzamide
CID 17150222
3-butan-2-yloxy-N-[[[4-(cyclopropanecarbonylamino)benzoyl]amino]carbamothioyl]benzamide
CID 17150232
3-butan-2-yloxy-N-[[[4-(cyclohexanecarbonylamino)benzoyl]amino]carbamothioyl]benzamide
CID 17150233
3-butan-2-yloxy-N-[[(2-phenylacetyl)amino]carbamothioyl]benzamide
CID 17150207
3-butan-2-yloxy-N-[(5-chloro-2-methylphenyl)carbamothioyl]benzamide
CID 17150097
3-[(3-butan-2-yloxybenzoyl)carbamothioylamino]-4-chlorobenzoic acid
CID 4506174
N-[3-[(4-butan-2-yloxybenzoyl)carbamothioylamino]phenyl]-3-chlorobenzamide
CID 2936426
3-butan-2-yloxy-N-[(6-chloro-1,3-benzothiazol-2-yl)carbamothioyl]benzamide
CID 4506792
4-butan-2-yloxy-N-[[(4-phenylmethoxybenzoyl)amino]carbamothioyl]benzamide
CID 17141775

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-butan-2-yl]oxy-N-[[(4-chlorobenzoyl)amino]carbamothioyl]benzamide?
The IUPAC name of 3-[(2S)-butan-2-yl]oxy-N-[[(4-chlorobenzoyl)amino]carbamothioyl]benzamide (CID 40614004) is 3-[(2S)-butan-2-yl]oxy-N-[[(4-chlorobenzoyl)amino]carbamothioyl]benzamide.
What is the SMILES notation for 3-[(2S)-butan-2-yl]oxy-N-[[(4-chlorobenzoyl)amino]carbamothioyl]benzamide?
The canonical SMILES for 3-[(2S)-butan-2-yl]oxy-N-[[(4-chlorobenzoyl)amino]carbamothioyl]benzamide is CC[C@H](C)Oc1cccc(C(=O)NC(=S)NNC(=O)c2ccc(Cl)cc2)c1.
What is the InChIKey of 3-[(2S)-butan-2-yl]oxy-N-[[(4-chlorobenzoyl)amino]carbamothioyl]benzamide?
The InChIKey is XDCJANDITLNJHK-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H20ClN3O3S/c1-3-12(2)26-16-6-4-5-14(11-16)17(24)21-19(27)23-22-18(25)13-7-9-15(20)10-8-13/h4-12H,3H2,1-2H3,(H,22,25)(H2,21,23,24,27)/t12-/m0/s1.
What are the key properties of 3-[(2S)-butan-2-yl]oxy-N-[[(4-chlorobenzoyl)amino]carbamothioyl]benzamide?
3-[(2S)-butan-2-yl]oxy-N-[[(4-chlorobenzoyl)amino]carbamothioyl]benzamide has a molecular weight of 405.91 g/mol, XLogP of 3.47, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-butan-2-yl]oxy-N-[[(4-chlorobenzoyl)amino]carbamothioyl]benzamide is sourced from PubChem (CID 40614004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).