N-[[4-[6,6-bis(methylamino)hexanoylamino]phenyl]carbamothioyl]-4-tert-butylbenzamide;hydrochloride

C26H38ClN5O2S — CID 87174928

IUPACN-[[4-[6,6-bis(methylamino)hexanoylamino]phenyl]carbamothioyl]-4-tert-butylbenzamide;hydrochloride
SMILESCNC(CCCCC(=O)Nc1ccc(NC(=S)NC(=O)c2ccc(C(C)(C)C)cc2)cc1)NC.Cl
InChIInChI=1S/C26H37N5O2S.ClH/c1-26(2,3)19-12-10-18(11-13-19)24(33)31-25(34)30-21-16-14-20(15-17-21)29-23(32)9-7-6-8-22(27-4)28-5;/h10-17,22,27-28H,6-9H2,1-5H3,(H,29,32)(H2,30,31,33,34);1H
InChIKeyFFBFQWJBGUQVEO-UHFFFAOYSA-N
MW520.14 g/mol
LogP4.80
Rot. Bonds10

About N-[[4-[6,6-bis(methylamino)hexanoylamino]phenyl]carbamothioyl]-4-tert-butylbenzamide;hydrochloride

N-[[4-[6,6-bis(methylamino)hexanoylamino]phenyl]carbamothioyl]-4-tert-butylbenzamide;hydrochloride (PubChem CID 87174928) has the molecular formula C26H38ClN5O2S and a molecular weight of 520.14 g/mol. Its IUPAC name is N-[[4-[6,6-bis(methylamino)hexanoylamino]phenyl]carbamothioyl]-4-tert-butylbenzamide;hydrochloride.

Molecular Properties

Compound NameN-[[4-[6,6-bis(methylamino)hexanoylamino]phenyl]carbamothioyl]-4-tert-butylbenzamide;hydrochloride
PubChem CID87174928
Molecular FormulaC26H38ClN5O2S
Molecular Weight520.14 g/mol
Exact Mass519.24
IUPAC NameN-[[4-[6,6-bis(methylamino)hexanoylamino]phenyl]carbamothioyl]-4-tert-butylbenzamide;hydrochloride
SMILESCNC(CCCCC(=O)Nc1ccc(NC(=S)NC(=O)c2ccc(C(C)(C)C)cc2)cc1)NC.Cl
InChIInChI=1S/C26H37N5O2S.ClH/c1-26(2,3)19-12-10-18(11-13-19)24(33)31-25(34)30-21-16-14-20(15-17-21)29-23(32)9-7-6-8-22(27-4)28-5;/h10-17,22,27-28H,6-9H2,1-5H3,(H,29,32)(H2,30,31,33,34);1H
InChIKeyFFBFQWJBGUQVEO-UHFFFAOYSA-N
XLogP4.80
TPSA94.29 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.14
LogP ≤ 54.80
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-tert-butyl-N-[[4-(pentanoylamino)phenyl]carbamothioyl]benzamide
CID 90932943
tert-butyl N-[(2S)-1-[[8-[4-[(4-tert-butylbenzoyl)carbamothioylamino]anilino]-8-oxooctyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate
CID 171714387
N,N'-bis[4-[(4-tert-butylbenzoyl)amino]phenyl]pentanediamide
CID 17235324
4-tert-butyl-N-[[4-(2-methylpropanoylamino)phenyl]carbamothioyl]benzamide
CID 1017523
N-[4-(benzoylcarbamothioylamino)phenyl]-4-tert-butylbenzamide
CID 1348500
N-[[4-[5-(dimethylamino)pentanoylamino]phenyl]carbamothioyl]-4-ethylbenzamide;hydrochloride
CID 87280606
4-tert-butyl-N-[[4-[(4-chlorobenzoyl)amino]phenyl]carbamothioyl]benzamide
CID 174979298
4-tert-butyl-N-[[4-(dimethylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 17231496
N,N'-bis[4-[(4-tert-butylbenzoyl)amino]phenyl]butanediamide
CID 17235325
5-[4-[(4-tert-butylbenzoyl)amino]anilino]-5-oxopentanoic acid
CID 17235034
4-tert-butyl-N-[[4-[3-(dimethylamino)-3-oxopropyl]phenyl]carbamothioyl]benzamide
CID 46760696
N-[4-(acetylcarbamothioylamino)phenyl]-4-tert-butylbenzamide
CID 979162

Frequently Asked Questions

What is the IUPAC name of N-[[4-[6,6-bis(methylamino)hexanoylamino]phenyl]carbamothioyl]-4-tert-butylbenzamide;hydrochloride?
The IUPAC name of N-[[4-[6,6-bis(methylamino)hexanoylamino]phenyl]carbamothioyl]-4-tert-butylbenzamide;hydrochloride (CID 87174928) is N-[[4-[6,6-bis(methylamino)hexanoylamino]phenyl]carbamothioyl]-4-tert-butylbenzamide;hydrochloride.
What is the SMILES notation for N-[[4-[6,6-bis(methylamino)hexanoylamino]phenyl]carbamothioyl]-4-tert-butylbenzamide;hydrochloride?
The canonical SMILES for N-[[4-[6,6-bis(methylamino)hexanoylamino]phenyl]carbamothioyl]-4-tert-butylbenzamide;hydrochloride is CNC(CCCCC(=O)Nc1ccc(NC(=S)NC(=O)c2ccc(C(C)(C)C)cc2)cc1)NC.Cl.
What is the InChIKey of N-[[4-[6,6-bis(methylamino)hexanoylamino]phenyl]carbamothioyl]-4-tert-butylbenzamide;hydrochloride?
The InChIKey is FFBFQWJBGUQVEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N5O2S.ClH/c1-26(2,3)19-12-10-18(11-13-19)24(33)31-25(34)30-21-16-14-20(15-17-21)29-23(32)9-7-6-8-22(27-4)28-5;/h10-17,22,27-28H,6-9H2,1-5H3,(H,29,32)(H2,30,31,33,34);1H.
What are the key properties of N-[[4-[6,6-bis(methylamino)hexanoylamino]phenyl]carbamothioyl]-4-tert-butylbenzamide;hydrochloride?
N-[[4-[6,6-bis(methylamino)hexanoylamino]phenyl]carbamothioyl]-4-tert-butylbenzamide;hydrochloride has a molecular weight of 520.14 g/mol, XLogP of 4.80, 10 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[6,6-bis(methylamino)hexanoylamino]phenyl]carbamothioyl]-4-tert-butylbenzamide;hydrochloride is sourced from PubChem (CID 87174928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).