N-[[(2-chlorobenzoyl)amino]carbamothioyl]-2-propan-2-yloxybenzamide

C18H18ClN3O3S — CID 17045953

IUPACN-[[(2-chlorobenzoyl)amino]carbamothioyl]-2-propan-2-yloxybenzamide
SMILESCC(C)Oc1ccccc1C(=O)NC(=S)NNC(=O)c1ccccc1Cl
InChIInChI=1S/C18H18ClN3O3S/c1-11(2)25-15-10-6-4-8-13(15)16(23)20-18(26)22-21-17(24)12-7-3-5-9-14(12)19/h3-11H,1-2H3,(H,21,24)(H2,20,22,23,26)
InChIKeyZWCRUZXOQTWURL-UHFFFAOYSA-N
MW391.88 g/mol
LogP3.08
Rot. Bonds4

About N-[[(2-chlorobenzoyl)amino]carbamothioyl]-2-propan-2-yloxybenzamide

N-[[(2-chlorobenzoyl)amino]carbamothioyl]-2-propan-2-yloxybenzamide (PubChem CID 17045953) has the molecular formula C18H18ClN3O3S and a molecular weight of 391.88 g/mol. Its IUPAC name is N-[[(2-chlorobenzoyl)amino]carbamothioyl]-2-propan-2-yloxybenzamide.

Molecular Properties

Compound NameN-[[(2-chlorobenzoyl)amino]carbamothioyl]-2-propan-2-yloxybenzamide
PubChem CID17045953
Molecular FormulaC18H18ClN3O3S
Molecular Weight391.88 g/mol
Exact Mass391.08
IUPAC NameN-[[(2-chlorobenzoyl)amino]carbamothioyl]-2-propan-2-yloxybenzamide
SMILESCC(C)Oc1ccccc1C(=O)NC(=S)NNC(=O)c1ccccc1Cl
InChIInChI=1S/C18H18ClN3O3S/c1-11(2)25-15-10-6-4-8-13(15)16(23)20-18(26)22-21-17(24)12-7-3-5-9-14(12)19/h3-11H,1-2H3,(H,21,24)(H2,20,22,23,26)
InChIKeyZWCRUZXOQTWURL-UHFFFAOYSA-N
XLogP3.08
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.88
LogP ≤ 53.08
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

5-bromo-N-[[(2-chlorobenzoyl)amino]carbamothioyl]-2-propan-2-yloxybenzamide
CID 17052112
2-chloro-N-[[(2-propoxybenzoyl)amino]carbamothioyl]benzamide
CID 4931749
N-[[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]carbamothioyl]-2-propan-2-yloxybenzamide
CID 17046013
N-[[(3-bromo-4-methylbenzoyl)amino]carbamothioyl]-2-propan-2-yloxybenzamide
CID 17045993
2-propan-2-yloxy-N-[[[2-(4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]benzamide
CID 17045941
N-[(3-chloro-4-methoxyphenyl)carbamothioyl]-2-propan-2-yloxybenzamide
CID 17045900
N-[(3-chloro-4-fluorophenyl)carbamothioyl]-2-propan-2-yloxybenzamide
CID 17045856
N-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioyl]-2-propan-2-yloxybenzamide
CID 17045981
N-[[[2-(4-phenylphenoxy)acetyl]amino]carbamothioyl]-2-propan-2-yloxybenzamide
CID 17046005
N-(2-methoxyethylcarbamothioyl)-2-propan-2-yloxybenzamide
CID 17045861
N-ethyl-2-[(2-propan-2-yloxybenzoyl)carbamothioylamino]benzamide
CID 17045912
N-[[[2-(2-bromo-4-methylphenoxy)acetyl]amino]carbamothioyl]-2-propan-2-yloxybenzamide
CID 17045980

Frequently Asked Questions

What is the IUPAC name of N-[[(2-chlorobenzoyl)amino]carbamothioyl]-2-propan-2-yloxybenzamide?
The IUPAC name of N-[[(2-chlorobenzoyl)amino]carbamothioyl]-2-propan-2-yloxybenzamide (CID 17045953) is N-[[(2-chlorobenzoyl)amino]carbamothioyl]-2-propan-2-yloxybenzamide.
What is the SMILES notation for N-[[(2-chlorobenzoyl)amino]carbamothioyl]-2-propan-2-yloxybenzamide?
The canonical SMILES for N-[[(2-chlorobenzoyl)amino]carbamothioyl]-2-propan-2-yloxybenzamide is CC(C)Oc1ccccc1C(=O)NC(=S)NNC(=O)c1ccccc1Cl.
What is the InChIKey of N-[[(2-chlorobenzoyl)amino]carbamothioyl]-2-propan-2-yloxybenzamide?
The InChIKey is ZWCRUZXOQTWURL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3O3S/c1-11(2)25-15-10-6-4-8-13(15)16(23)20-18(26)22-21-17(24)12-7-3-5-9-14(12)19/h3-11H,1-2H3,(H,21,24)(H2,20,22,23,26).
What are the key properties of N-[[(2-chlorobenzoyl)amino]carbamothioyl]-2-propan-2-yloxybenzamide?
N-[[(2-chlorobenzoyl)amino]carbamothioyl]-2-propan-2-yloxybenzamide has a molecular weight of 391.88 g/mol, XLogP of 3.08, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2-chlorobenzoyl)amino]carbamothioyl]-2-propan-2-yloxybenzamide is sourced from PubChem (CID 17045953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).