N-[3-bromo-5-[[(3,4-dichlorophenyl)carbamothioylamino]carbamoyl]phenyl]-5-phenylpentanamide

C25H23BrCl2N4O2S — CID 10210663

IUPACN-[3-bromo-5-[[(3,4-dichlorophenyl)carbamothioylamino]carbamoyl]phenyl]-5-phenylpentanamide
SMILESO=C(CCCCc1ccccc1)Nc1cc(Br)cc(C(=O)NNC(=S)Nc2ccc(Cl)c(Cl)c2)c1
InChIInChI=1S/C25H23BrCl2N4O2S/c26-18-12-17(24(34)31-32-25(35)30-19-10-11-21(27)22(28)15-19)13-20(14-18)29-23(33)9-5-4-8-16-6-2-1-3-7-16/h1-3,6-7,10-15H,4-5,8-9H2,(H,29,33)(H,31,34)(H2,30,32,35)
InChIKeyMPBDNYFBFRZQQP-UHFFFAOYSA-N
MW594.36 g/mol
LogP6.74
Rot. Bonds8

About N-[3-bromo-5-[[(3,4-dichlorophenyl)carbamothioylamino]carbamoyl]phenyl]-5-phenylpentanamide

N-[3-bromo-5-[[(3,4-dichlorophenyl)carbamothioylamino]carbamoyl]phenyl]-5-phenylpentanamide (PubChem CID 10210663) has the molecular formula C25H23BrCl2N4O2S and a molecular weight of 594.36 g/mol. Its IUPAC name is N-[3-bromo-5-[[(3,4-dichlorophenyl)carbamothioylamino]carbamoyl]phenyl]-5-phenylpentanamide.

Molecular Properties

Compound NameN-[3-bromo-5-[[(3,4-dichlorophenyl)carbamothioylamino]carbamoyl]phenyl]-5-phenylpentanamide
PubChem CID10210663
Molecular FormulaC25H23BrCl2N4O2S
Molecular Weight594.36 g/mol
Exact Mass592.01
IUPAC NameN-[3-bromo-5-[[(3,4-dichlorophenyl)carbamothioylamino]carbamoyl]phenyl]-5-phenylpentanamide
SMILESO=C(CCCCc1ccccc1)Nc1cc(Br)cc(C(=O)NNC(=S)Nc2ccc(Cl)c(Cl)c2)c1
InChIInChI=1S/C25H23BrCl2N4O2S/c26-18-12-17(24(34)31-32-25(35)30-19-10-11-21(27)22(28)15-19)13-20(14-18)29-23(33)9-5-4-8-16-6-2-1-3-7-16/h1-3,6-7,10-15H,4-5,8-9H2,(H,29,33)(H,31,34)(H2,30,32,35)
InChIKeyMPBDNYFBFRZQQP-UHFFFAOYSA-N
XLogP6.74
TPSA82.26 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.36
LogP ≤ 56.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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

3-[acetyl(3-phenylpropyl)amino]-N-(3,4-dichlorophenyl)propanamide
CID 113122324
2-[2-[2-[(3,4-dichlorophenyl)carbamothioyl]hydrazinyl]-2-oxoethyl]sulfanyl-N-phenylacetamide
CID 25103488
N-[5-(benzhydrylsulfamoyl)-2-chlorophenyl]-3,5-dichlorobenzamide;N-(3-benzoyl-4-chlorophenyl)-3,5-dichlorobenzamide;N-[3-bromo-5-[[(3,4-dichlorophenyl)carbamothioylamino]carbamoyl]phenyl]-5-phenylpentanamide;N-[4-methoxy-3-(2-naphthalen-1-ylethoxy)phenyl]naphthalene-1-sulfonamide;N-[4-methoxy-3-(naphthalen-1-ylmethoxy)phenyl]-2,2-diphenylacetamide;N-[4-methoxy-3-(naphthalen-1-ylmethoxy)phenyl]naphthalene-1-carboxamide;N-[4-methoxy-3-(naphthalen-1-ylmethoxy)phenyl]-2-naphthalen-1-ylacetamide
CID 158805842
N-[3-[5-(3,4-dichloroanilino)-1,3,4-oxadiazol-2-yl]phenyl]-5-phenylpentanamide
CID 10277548
N-[(3-bromophenyl)carbamothioyl]-3-phenylpropanamide
CID 2226419
1-[(4-butylbenzoyl)amino]-3-(3-chlorophenyl)thiourea
CID 9088059
N-(3,4-dichlorophenyl)-4-[(2-phenylacetyl)amino]benzamide
CID 17119394
1-(3-chlorophenyl)-3-(3-phenylpropanoylamino)thiourea
CID 9480196
N-(3-chloro-4-hydroxyphenyl)-3-phenylpropanamide
CID 63936302
N-[3-chloro-4-(3-phenylpropanoylamino)phenyl]-3-phenylpropanamide
CID 1234574
N-[(3,4-dichlorophenyl)carbamothioyl]-4-phenoxybutanamide
CID 19188389
1-(2,5-dichlorophenyl)-3-(3-phenylpropanoylamino)thiourea
CID 17371965

Frequently Asked Questions

What is the IUPAC name of N-[3-bromo-5-[[(3,4-dichlorophenyl)carbamothioylamino]carbamoyl]phenyl]-5-phenylpentanamide?
The IUPAC name of N-[3-bromo-5-[[(3,4-dichlorophenyl)carbamothioylamino]carbamoyl]phenyl]-5-phenylpentanamide (CID 10210663) is N-[3-bromo-5-[[(3,4-dichlorophenyl)carbamothioylamino]carbamoyl]phenyl]-5-phenylpentanamide.
What is the SMILES notation for N-[3-bromo-5-[[(3,4-dichlorophenyl)carbamothioylamino]carbamoyl]phenyl]-5-phenylpentanamide?
The canonical SMILES for N-[3-bromo-5-[[(3,4-dichlorophenyl)carbamothioylamino]carbamoyl]phenyl]-5-phenylpentanamide is O=C(CCCCc1ccccc1)Nc1cc(Br)cc(C(=O)NNC(=S)Nc2ccc(Cl)c(Cl)c2)c1.
What is the InChIKey of N-[3-bromo-5-[[(3,4-dichlorophenyl)carbamothioylamino]carbamoyl]phenyl]-5-phenylpentanamide?
The InChIKey is MPBDNYFBFRZQQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23BrCl2N4O2S/c26-18-12-17(24(34)31-32-25(35)30-19-10-11-21(27)22(28)15-19)13-20(14-18)29-23(33)9-5-4-8-16-6-2-1-3-7-16/h1-3,6-7,10-15H,4-5,8-9H2,(H,29,33)(H,31,34)(H2,30,32,35).
What are the key properties of N-[3-bromo-5-[[(3,4-dichlorophenyl)carbamothioylamino]carbamoyl]phenyl]-5-phenylpentanamide?
N-[3-bromo-5-[[(3,4-dichlorophenyl)carbamothioylamino]carbamoyl]phenyl]-5-phenylpentanamide has a molecular weight of 594.36 g/mol, XLogP of 6.74, 8 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-bromo-5-[[(3,4-dichlorophenyl)carbamothioylamino]carbamoyl]phenyl]-5-phenylpentanamide is sourced from PubChem (CID 10210663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).