N-[[[2-(4-chloro-2-methylphenoxy)acetyl]amino]carbamothioyl]-2-methoxybenzamide

C18H18ClN3O4S — CID 4980742

IUPACN-[[[2-(4-chloro-2-methylphenoxy)acetyl]amino]carbamothioyl]-2-methoxybenzamide
SMILESCOc1ccccc1C(=O)NC(=S)NNC(=O)COc1ccc(Cl)cc1C
InChIInChI=1S/C18H18ClN3O4S/c1-11-9-12(19)7-8-14(11)26-10-16(23)21-22-18(27)20-17(24)13-5-3-4-6-15(13)25-2/h3-9H,10H2,1-2H3,(H,21,23)(H2,20,22,24,27)
InChIKeyJABLFHIKSDOFQT-UHFFFAOYSA-N
MW407.88 g/mol
LogP2.37
Rot. Bonds5

About N-[[[2-(4-chloro-2-methylphenoxy)acetyl]amino]carbamothioyl]-2-methoxybenzamide

N-[[[2-(4-chloro-2-methylphenoxy)acetyl]amino]carbamothioyl]-2-methoxybenzamide (PubChem CID 4980742) has the molecular formula C18H18ClN3O4S and a molecular weight of 407.88 g/mol. Its IUPAC name is N-[[[2-(4-chloro-2-methylphenoxy)acetyl]amino]carbamothioyl]-2-methoxybenzamide.

Molecular Properties

Compound NameN-[[[2-(4-chloro-2-methylphenoxy)acetyl]amino]carbamothioyl]-2-methoxybenzamide
PubChem CID4980742
Molecular FormulaC18H18ClN3O4S
Molecular Weight407.88 g/mol
Exact Mass407.07
IUPAC NameN-[[[2-(4-chloro-2-methylphenoxy)acetyl]amino]carbamothioyl]-2-methoxybenzamide
SMILESCOc1ccccc1C(=O)NC(=S)NNC(=O)COc1ccc(Cl)cc1C
InChIInChI=1S/C18H18ClN3O4S/c1-11-9-12(19)7-8-14(11)26-10-16(23)21-22-18(27)20-17(24)13-5-3-4-6-15(13)25-2/h3-9H,10H2,1-2H3,(H,21,23)(H2,20,22,24,27)
InChIKeyJABLFHIKSDOFQT-UHFFFAOYSA-N
XLogP2.37
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.88
LogP ≤ 52.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

N-[[[2-(4-chloro-2-methylphenoxy)acetyl]amino]carbamothioyl]-2-fluorobenzamide
CID 4950501
N-[[[2-(4-chloro-2-methylphenoxy)acetyl]amino]carbamothioyl]-2-iodobenzamide
CID 3526161
N-[[[2-(2-chlorophenoxy)acetyl]amino]carbamothioyl]-2-methoxybenzamide
CID 4980812
2-(4-chloro-2-methylphenoxy)-N'-[2-(2-methoxyphenoxy)acetyl]acetohydrazide
CID 2545386
N-[[[2-(2,4-dichlorophenoxy)acetyl]amino]carbamothioyl]-2-(2-methoxyphenoxy)acetamide
CID 4506243
5-chloro-2-methoxy-N'-[2-(2-methylphenoxy)acetyl]benzohydrazide
CID 2709916
2-methoxy-N-[[[2-(4-methoxyphenoxy)acetyl]amino]carbamothioyl]benzamide
CID 4980684
N-[[[2-(2,4-dimethylphenoxy)acetyl]amino]carbamothioyl]-2-pentoxybenzamide
CID 4947294
N-[[[2-(4-chloro-2-methylphenoxy)acetyl]amino]carbamothioyl]-4-(2-phenoxyethoxy)benzamide
CID 4953177
N-[[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]carbamothioyl]-2-propoxybenzamide
CID 4949414
N-[[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]carbamothioyl]-2-propan-2-yloxybenzamide
CID 17046013
N-[[[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]carbamothioyl]-2-methoxybenzamide
CID 4922523

Frequently Asked Questions

What is the IUPAC name of N-[[[2-(4-chloro-2-methylphenoxy)acetyl]amino]carbamothioyl]-2-methoxybenzamide?
The IUPAC name of N-[[[2-(4-chloro-2-methylphenoxy)acetyl]amino]carbamothioyl]-2-methoxybenzamide (CID 4980742) is N-[[[2-(4-chloro-2-methylphenoxy)acetyl]amino]carbamothioyl]-2-methoxybenzamide.
What is the SMILES notation for N-[[[2-(4-chloro-2-methylphenoxy)acetyl]amino]carbamothioyl]-2-methoxybenzamide?
The canonical SMILES for N-[[[2-(4-chloro-2-methylphenoxy)acetyl]amino]carbamothioyl]-2-methoxybenzamide is COc1ccccc1C(=O)NC(=S)NNC(=O)COc1ccc(Cl)cc1C.
What is the InChIKey of N-[[[2-(4-chloro-2-methylphenoxy)acetyl]amino]carbamothioyl]-2-methoxybenzamide?
The InChIKey is JABLFHIKSDOFQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3O4S/c1-11-9-12(19)7-8-14(11)26-10-16(23)21-22-18(27)20-17(24)13-5-3-4-6-15(13)25-2/h3-9H,10H2,1-2H3,(H,21,23)(H2,20,22,24,27).
What are the key properties of N-[[[2-(4-chloro-2-methylphenoxy)acetyl]amino]carbamothioyl]-2-methoxybenzamide?
N-[[[2-(4-chloro-2-methylphenoxy)acetyl]amino]carbamothioyl]-2-methoxybenzamide has a molecular weight of 407.88 g/mol, XLogP of 2.37, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[[2-(4-chloro-2-methylphenoxy)acetyl]amino]carbamothioyl]-2-methoxybenzamide is sourced from PubChem (CID 4980742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).