N-[[(4-chlorobenzoyl)amino]carbamothioyl]-4-heptoxybenzamide

C22H26ClN3O3S — CID 4951050

IUPACN-[[(4-chlorobenzoyl)amino]carbamothioyl]-4-heptoxybenzamide
SMILESCCCCCCCOc1ccc(C(=O)NC(=S)NNC(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C22H26ClN3O3S/c1-2-3-4-5-6-15-29-19-13-9-16(10-14-19)20(27)24-22(30)26-25-21(28)17-7-11-18(23)12-8-17/h7-14H,2-6,15H2,1H3,(H,25,28)(H2,24,26,27,30)
InChIKeyVUGSJLBJZWBNBZ-UHFFFAOYSA-N
MW447.99 g/mol
LogP4.64
Rot. Bonds9

About N-[[(4-chlorobenzoyl)amino]carbamothioyl]-4-heptoxybenzamide

N-[[(4-chlorobenzoyl)amino]carbamothioyl]-4-heptoxybenzamide (PubChem CID 4951050) has the molecular formula C22H26ClN3O3S and a molecular weight of 447.99 g/mol. Its IUPAC name is N-[[(4-chlorobenzoyl)amino]carbamothioyl]-4-heptoxybenzamide.

Molecular Properties

Compound NameN-[[(4-chlorobenzoyl)amino]carbamothioyl]-4-heptoxybenzamide
PubChem CID4951050
Molecular FormulaC22H26ClN3O3S
Molecular Weight447.99 g/mol
Exact Mass447.14
IUPAC NameN-[[(4-chlorobenzoyl)amino]carbamothioyl]-4-heptoxybenzamide
SMILESCCCCCCCOc1ccc(C(=O)NC(=S)NNC(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C22H26ClN3O3S/c1-2-3-4-5-6-15-29-19-13-9-16(10-14-19)20(27)24-22(30)26-25-21(28)17-7-11-18(23)12-8-17/h7-14H,2-6,15H2,1H3,(H,25,28)(H2,24,26,27,30)
InChIKeyVUGSJLBJZWBNBZ-UHFFFAOYSA-N
XLogP4.64
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.99
LogP ≤ 54.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-hexoxy-N-[[(4-hexoxybenzoyl)amino]carbamothioyl]benzamide
CID 4934719
N-[[[2-(4-chlorophenoxy)acetyl]amino]carbamothioyl]-4-pentoxybenzamide
CID 4935941
4-hexoxy-N-[[(4-methylbenzoyl)amino]carbamothioyl]benzamide
CID 4934576
(E)-3-(4-chlorophenyl)-N-[[(4-hexoxybenzoyl)amino]carbamothioyl]prop-2-enamide
CID 17195925
4-heptoxy-N-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioyl]benzamide
CID 4951117
4-heptoxy-N-[[(4-phenylbenzoyl)amino]carbamothioyl]benzamide
CID 4951042
4-hexoxy-N-[[[4-(pentanoylamino)benzoyl]amino]carbamothioyl]benzamide
CID 4934688
4-pentoxy-N-[[(4-phenylmethoxybenzoyl)amino]carbamothioyl]benzamide
CID 4936070
N-[[[2-(2,4-dichlorophenoxy)acetyl]amino]carbamothioyl]-4-hexoxybenzamide
CID 4934583
4-hexoxy-N-[[(3-methylbenzoyl)amino]carbamothioyl]benzamide
CID 4934547
N-[[(4-benzamidobenzoyl)amino]carbamothioyl]-4-heptoxybenzamide
CID 4951104
N-[[(2-ethoxyacetyl)amino]carbamothioyl]-4-hexoxybenzamide
CID 17141001

Frequently Asked Questions

What is the IUPAC name of N-[[(4-chlorobenzoyl)amino]carbamothioyl]-4-heptoxybenzamide?
The IUPAC name of N-[[(4-chlorobenzoyl)amino]carbamothioyl]-4-heptoxybenzamide (CID 4951050) is N-[[(4-chlorobenzoyl)amino]carbamothioyl]-4-heptoxybenzamide.
What is the SMILES notation for N-[[(4-chlorobenzoyl)amino]carbamothioyl]-4-heptoxybenzamide?
The canonical SMILES for N-[[(4-chlorobenzoyl)amino]carbamothioyl]-4-heptoxybenzamide is CCCCCCCOc1ccc(C(=O)NC(=S)NNC(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of N-[[(4-chlorobenzoyl)amino]carbamothioyl]-4-heptoxybenzamide?
The InChIKey is VUGSJLBJZWBNBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN3O3S/c1-2-3-4-5-6-15-29-19-13-9-16(10-14-19)20(27)24-22(30)26-25-21(28)17-7-11-18(23)12-8-17/h7-14H,2-6,15H2,1H3,(H,25,28)(H2,24,26,27,30).
What are the key properties of N-[[(4-chlorobenzoyl)amino]carbamothioyl]-4-heptoxybenzamide?
N-[[(4-chlorobenzoyl)amino]carbamothioyl]-4-heptoxybenzamide has a molecular weight of 447.99 g/mol, XLogP of 4.64, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(4-chlorobenzoyl)amino]carbamothioyl]-4-heptoxybenzamide is sourced from PubChem (CID 4951050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).