N-[[4-[[2-(4-propan-2-ylphenoxy)acetyl]carbamothioylamino]phenyl]carbamothioyl]propanamide

C22H26N4O3S2 — CID 4635544

IUPACN-[[4-[[2-(4-propan-2-ylphenoxy)acetyl]carbamothioylamino]phenyl]carbamothioyl]propanamide
SMILESCCC(=O)NC(=S)Nc1ccc(NC(=S)NC(=O)COc2ccc(C(C)C)cc2)cc1
InChIInChI=1S/C22H26N4O3S2/c1-4-19(27)25-21(30)23-16-7-9-17(10-8-16)24-22(31)26-20(28)13-29-18-11-5-15(6-12-18)14(2)3/h5-12,14H,4,13H2,1-3H3,(H2,23,25,27,30)(H2,24,26,28,31)
InChIKeyQQZJFZVNOZNXDN-UHFFFAOYSA-N
MW458.61 g/mol
LogP3.92
Rot. Bonds7

About N-[[4-[[2-(4-propan-2-ylphenoxy)acetyl]carbamothioylamino]phenyl]carbamothioyl]propanamide

N-[[4-[[2-(4-propan-2-ylphenoxy)acetyl]carbamothioylamino]phenyl]carbamothioyl]propanamide (PubChem CID 4635544) has the molecular formula C22H26N4O3S2 and a molecular weight of 458.61 g/mol. Its IUPAC name is N-[[4-[[2-(4-propan-2-ylphenoxy)acetyl]carbamothioylamino]phenyl]carbamothioyl]propanamide.

Molecular Properties

Compound NameN-[[4-[[2-(4-propan-2-ylphenoxy)acetyl]carbamothioylamino]phenyl]carbamothioyl]propanamide
PubChem CID4635544
Molecular FormulaC22H26N4O3S2
Molecular Weight458.61 g/mol
Exact Mass458.14
IUPAC NameN-[[4-[[2-(4-propan-2-ylphenoxy)acetyl]carbamothioylamino]phenyl]carbamothioyl]propanamide
SMILESCCC(=O)NC(=S)Nc1ccc(NC(=S)NC(=O)COc2ccc(C(C)C)cc2)cc1
InChIInChI=1S/C22H26N4O3S2/c1-4-19(27)25-21(30)23-16-7-9-17(10-8-16)24-22(31)26-20(28)13-29-18-11-5-15(6-12-18)14(2)3/h5-12,14H,4,13H2,1-3H3,(H2,23,25,27,30)(H2,24,26,28,31)
InChIKeyQQZJFZVNOZNXDN-UHFFFAOYSA-N
XLogP3.92
TPSA91.49 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.61
LogP ≤ 53.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[[2-(4-ethoxyphenoxy)acetyl]amino]-3-(4-propan-2-ylphenyl)thiourea
CID 9158071
2-(4-methoxyphenoxy)-N-[(4-methylphenyl)carbamothioyl]acetamide
CID 922748
N-[4-[[2-(4-propan-2-ylphenoxy)acetyl]amino]phenyl]butanamide
CID 17202439
N-[(4-acetamidophenyl)carbamothioyl]-2-(4-bromophenoxy)acetamide
CID 1016462
2-(4-bromophenoxy)-N-(4-propan-2-ylphenyl)acetamide
CID 759062
N-propan-2-yl-4-[[2-(4-propan-2-ylphenoxy)acetyl]amino]benzamide
CID 26157459
ethyl N-[(4-propan-2-ylphenyl)carbamothioyl]carbamate
CID 86625912
N-(4-phenoxyphenyl)-2-(4-propan-2-ylphenoxy)acetamide
CID 1320918
N-[4-(3-methylbutoxy)phenyl]-2-(4-propan-2-ylphenoxy)acetamide
CID 4949733
3-methyl-N-[4-(propanoylcarbamothioylamino)phenyl]butanamide
CID 4635790
ethyl 4-[[2-(4-propan-2-ylphenoxy)acetyl]amino]benzoate
CID 682450
N-[(4-ethoxyphenyl)carbamothioyl]-2-(2,4,5-trichlorophenoxy)acetamide
CID 18525661

Frequently Asked Questions

What is the IUPAC name of N-[[4-[[2-(4-propan-2-ylphenoxy)acetyl]carbamothioylamino]phenyl]carbamothioyl]propanamide?
The IUPAC name of N-[[4-[[2-(4-propan-2-ylphenoxy)acetyl]carbamothioylamino]phenyl]carbamothioyl]propanamide (CID 4635544) is N-[[4-[[2-(4-propan-2-ylphenoxy)acetyl]carbamothioylamino]phenyl]carbamothioyl]propanamide.
What is the SMILES notation for N-[[4-[[2-(4-propan-2-ylphenoxy)acetyl]carbamothioylamino]phenyl]carbamothioyl]propanamide?
The canonical SMILES for N-[[4-[[2-(4-propan-2-ylphenoxy)acetyl]carbamothioylamino]phenyl]carbamothioyl]propanamide is CCC(=O)NC(=S)Nc1ccc(NC(=S)NC(=O)COc2ccc(C(C)C)cc2)cc1.
What is the InChIKey of N-[[4-[[2-(4-propan-2-ylphenoxy)acetyl]carbamothioylamino]phenyl]carbamothioyl]propanamide?
The InChIKey is QQZJFZVNOZNXDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O3S2/c1-4-19(27)25-21(30)23-16-7-9-17(10-8-16)24-22(31)26-20(28)13-29-18-11-5-15(6-12-18)14(2)3/h5-12,14H,4,13H2,1-3H3,(H2,23,25,27,30)(H2,24,26,28,31).
What are the key properties of N-[[4-[[2-(4-propan-2-ylphenoxy)acetyl]carbamothioylamino]phenyl]carbamothioyl]propanamide?
N-[[4-[[2-(4-propan-2-ylphenoxy)acetyl]carbamothioylamino]phenyl]carbamothioyl]propanamide has a molecular weight of 458.61 g/mol, XLogP of 3.92, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[[2-(4-propan-2-ylphenoxy)acetyl]carbamothioylamino]phenyl]carbamothioyl]propanamide is sourced from PubChem (CID 4635544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).