1-benzhydryl-3-[3-[5-[3-(benzhydrylcarbamothioylamino)propylamino]pentylamino]propyl]thiourea;dihydrochloride

C39H52Cl2N6S2 — CID 127049225

IUPAC1-benzhydryl-3-[3-[5-[3-(benzhydrylcarbamothioylamino)propylamino]pentylamino]propyl]thiourea;dihydrochloride
SMILESCl.Cl.S=C(NCCCNCCCCCNCCCNC(=S)NC(c1ccccc1)c1ccccc1)NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C39H50N6S2.2ClH/c46-38(44-36(32-18-6-1-7-19-32)33-20-8-2-9-21-33)42-30-16-28-40-26-14-5-15-27-41-29-17-31-43-39(47)45-37(34-22-10-3-11-23-34)35-24-12-4-13-25-35;;/h1-4,6-13,18-25,36-37,40-41H,5,14-17,26-31H2,(H2,42,44,46)(H2,43,45,47);2*1H
InChIKeyYKODJCKHFROXHB-UHFFFAOYSA-N
MW739.93 g/mol
LogP7.47
Rot. Bonds20

About 1-benzhydryl-3-[3-[5-[3-(benzhydrylcarbamothioylamino)propylamino]pentylamino]propyl]thiourea;dihydrochloride

1-benzhydryl-3-[3-[5-[3-(benzhydrylcarbamothioylamino)propylamino]pentylamino]propyl]thiourea;dihydrochloride (PubChem CID 127049225) has the molecular formula C39H52Cl2N6S2 and a molecular weight of 739.93 g/mol. Its IUPAC name is 1-benzhydryl-3-[3-[5-[3-(benzhydrylcarbamothioylamino)propylamino]pentylamino]propyl]thiourea;dihydrochloride.

Molecular Properties

Compound Name1-benzhydryl-3-[3-[5-[3-(benzhydrylcarbamothioylamino)propylamino]pentylamino]propyl]thiourea;dihydrochloride
PubChem CID127049225
Molecular FormulaC39H52Cl2N6S2
Molecular Weight739.93 g/mol
Exact Mass738.31
IUPAC Name1-benzhydryl-3-[3-[5-[3-(benzhydrylcarbamothioylamino)propylamino]pentylamino]propyl]thiourea;dihydrochloride
SMILESCl.Cl.S=C(NCCCNCCCCCNCCCNC(=S)NC(c1ccccc1)c1ccccc1)NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C39H50N6S2.2ClH/c46-38(44-36(32-18-6-1-7-19-32)33-20-8-2-9-21-33)42-30-16-28-40-26-14-5-15-27-41-29-17-31-43-39(47)45-37(34-22-10-3-11-23-34)35-24-12-4-13-25-35;;/h1-4,6-13,18-25,36-37,40-41H,5,14-17,26-31H2,(H2,42,44,46)(H2,43,45,47);2*1H
InChIKeyYKODJCKHFROXHB-UHFFFAOYSA-N
XLogP7.47
TPSA72.18 Ų
H-Bond Donors6
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500739.93
LogP ≤ 57.47
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(2,2-diphenylethyl)-3-[3-[6-[3-(2,2-diphenylethylcarbamothioylamino)propylamino]hexylamino]propyl]thiourea
CID 54757511
1-(2,2-diphenylethyl)-3-[3-[4-[3-(2,2-diphenylethylcarbamothioylamino)propylamino]butylamino]propyl]thiourea;methane
CID 158302343
1-[3-(dimethylamino)propyl]-3-[(R)-(4-methoxyphenyl)-phenylmethyl]thiourea
CID 9216300
1-(2-methoxyethyl)-3-[(R)-(4-methylphenyl)-phenylmethyl]thiourea
CID 8696634
1-benzhydryl-3-[2-(3,4-dichlorophenyl)ethyl]thiourea
CID 3783994
1-(1-hydroxy-1-phenylpropan-2-yl)-3-octylthiourea
CID 86049845
1-benzhydryl-3-(2-morpholin-4-ylethyl)thiourea
CID 1252297
1-ethyl-3-[(S)-(4-methylphenyl)-phenylmethyl]thiourea
CID 8696622
1-benzhydryl-3-octadecylurea
CID 142646590
1-benzhydryl-3-[(2-bromophenyl)methyl]thiourea
CID 3772875
1-phenyl-3-[7-(phenylcarbamothioylamino)heptyl]thiourea
CID 3094104
1-[5-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-5-oxopentyl]-3-benzhydrylthiourea
CID 87154026

Frequently Asked Questions

What is the IUPAC name of 1-benzhydryl-3-[3-[5-[3-(benzhydrylcarbamothioylamino)propylamino]pentylamino]propyl]thiourea;dihydrochloride?
The IUPAC name of 1-benzhydryl-3-[3-[5-[3-(benzhydrylcarbamothioylamino)propylamino]pentylamino]propyl]thiourea;dihydrochloride (CID 127049225) is 1-benzhydryl-3-[3-[5-[3-(benzhydrylcarbamothioylamino)propylamino]pentylamino]propyl]thiourea;dihydrochloride.
What is the SMILES notation for 1-benzhydryl-3-[3-[5-[3-(benzhydrylcarbamothioylamino)propylamino]pentylamino]propyl]thiourea;dihydrochloride?
The canonical SMILES for 1-benzhydryl-3-[3-[5-[3-(benzhydrylcarbamothioylamino)propylamino]pentylamino]propyl]thiourea;dihydrochloride is Cl.Cl.S=C(NCCCNCCCCCNCCCNC(=S)NC(c1ccccc1)c1ccccc1)NC(c1ccccc1)c1ccccc1.
What is the InChIKey of 1-benzhydryl-3-[3-[5-[3-(benzhydrylcarbamothioylamino)propylamino]pentylamino]propyl]thiourea;dihydrochloride?
The InChIKey is YKODJCKHFROXHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H50N6S2.2ClH/c46-38(44-36(32-18-6-1-7-19-32)33-20-8-2-9-21-33)42-30-16-28-40-26-14-5-15-27-41-29-17-31-43-39(47)45-37(34-22-10-3-11-23-34)35-24-12-4-13-25-35;;/h1-4,6-13,18-25,36-37,40-41H,5,14-17,26-31H2,(H2,42,44,46)(H2,43,45,47);2*1H.
What are the key properties of 1-benzhydryl-3-[3-[5-[3-(benzhydrylcarbamothioylamino)propylamino]pentylamino]propyl]thiourea;dihydrochloride?
1-benzhydryl-3-[3-[5-[3-(benzhydrylcarbamothioylamino)propylamino]pentylamino]propyl]thiourea;dihydrochloride has a molecular weight of 739.93 g/mol, XLogP of 7.47, 20 rotatable bonds, 6 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzhydryl-3-[3-[5-[3-(benzhydrylcarbamothioylamino)propylamino]pentylamino]propyl]thiourea;dihydrochloride is sourced from PubChem (CID 127049225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).