bis(1-[2-[bis[2-(butylcarbamothioylamino)ethyl]amino]ethyl]-3-butylthiourea);bis(tetrabutylazanium);dichloride

C74H162Cl2N16S6 — CID 139052682

IUPACbis(1-[2-[bis[2-(butylcarbamothioylamino)ethyl]amino]ethyl]-3-butylthiourea);bis(tetrabutylazanium);dichloride
SMILESCCCCNC(=S)NCCN(CCNC(=S)NCCCC)CCNC(=S)NCCCC.CCCCNC(=S)NCCN(CCNC(=S)NCCCC)CCNC(=S)NCCCC.CCCC[N+](CCCC)(CCCC)CCCC.CCCC[N+](CCCC)(CCCC)CCCC.[Cl-].[Cl-]
InChIInChI=1S/2C21H45N7S3.2C16H36N.2ClH/c2*1-4-7-10-22-19(29)25-13-16-28(17-14-26-20(30)23-11-8-5-2)18-15-27-21(31)24-12-9-6-3;2*1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;;/h2*4-18H2,1-3H3,(H2,22,25,29)(H2,23,26,30)(H2,24,27,31);2*5-16H2,1-4H3;2*1H/q;;2*+1;;/p-2
InChIKeyNXKHNUQMNIORKP-UHFFFAOYSA-L
MW1539.53 g/mol
LogP8.18
Rot. Bonds60

About bis(1-[2-[bis[2-(butylcarbamothioylamino)ethyl]amino]ethyl]-3-butylthiourea);bis(tetrabutylazanium);dichloride

bis(1-[2-[bis[2-(butylcarbamothioylamino)ethyl]amino]ethyl]-3-butylthiourea);bis(tetrabutylazanium);dichloride (PubChem CID 139052682) has the molecular formula C74H162Cl2N16S6 and a molecular weight of 1539.53 g/mol. Its IUPAC name is bis(1-[2-[bis[2-(butylcarbamothioylamino)ethyl]amino]ethyl]-3-butylthiourea);bis(tetrabutylazanium);dichloride.

Molecular Properties

Compound Namebis(1-[2-[bis[2-(butylcarbamothioylamino)ethyl]amino]ethyl]-3-butylthiourea);bis(tetrabutylazanium);dichloride
PubChem CID139052682
Molecular FormulaC74H162Cl2N16S6
Molecular Weight1539.53 g/mol
Exact Mass1537.09
IUPAC Namebis(1-[2-[bis[2-(butylcarbamothioylamino)ethyl]amino]ethyl]-3-butylthiourea);bis(tetrabutylazanium);dichloride
SMILESCCCCNC(=S)NCCN(CCNC(=S)NCCCC)CCNC(=S)NCCCC.CCCCNC(=S)NCCN(CCNC(=S)NCCCC)CCNC(=S)NCCCC.CCCC[N+](CCCC)(CCCC)CCCC.CCCC[N+](CCCC)(CCCC)CCCC.[Cl-].[Cl-]
InChIInChI=1S/2C21H45N7S3.2C16H36N.2ClH/c2*1-4-7-10-22-19(29)25-13-16-28(17-14-26-20(30)23-11-8-5-2)18-15-27-21(31)24-12-9-6-3;2*1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;;/h2*4-18H2,1-3H3,(H2,22,25,29)(H2,23,26,30)(H2,24,27,31);2*5-16H2,1-4H3;2*1H/q;;2*+1;;/p-2
InChIKeyNXKHNUQMNIORKP-UHFFFAOYSA-L
XLogP8.18
TPSA150.84 Ų
H-Bond Donors12
H-Bond Acceptors8
Rotatable Bonds60
Heavy Atoms98
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001539.53
LogP ≤ 58.18
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-butyl-3-heptylthiourea
CID 19650868
1-[2-[bis[2-(octylcarbamoylamino)ethyl]amino]ethyl]-3-octylurea
CID 10555741
1-(2-aminoethyl)-3-pentylthiourea
CID 87697549
1-butyl-3-(3-hydroxypropyl)thiourea
CID 127063787
1-butyl-3-(butylcarbamothioylamino)thiourea
CID 5386096
1-[2-(dibutylamino)ethyl]-3-tetradecylurea
CID 139652310
1-decyl-3-(2-hydroxyethyl)thiourea
CID 3473158
1-[2-[ethyl(propyl)amino]ethyl]-3-(3-methoxypropyl)thiourea
CID 103721496
1-butyl-3-heptan-2-ylthiourea
CID 19650957
ethanol;tetrabutylazanium;chloride
CID 175552872
1-hexyl-3-(hexylcarbamothioylamino)thiourea
CID 71356977
bis(1-[2-[bis[2-[(2,3,4,5,6-pentafluorophenyl)carbamoylamino]ethyl]amino]ethyl]-3-(2,3,4,5,6-pentafluorophenyl)urea);bis(tetrabutylazanium);carbonate
CID 139181355

Frequently Asked Questions

What is the IUPAC name of bis(1-[2-[bis[2-(butylcarbamothioylamino)ethyl]amino]ethyl]-3-butylthiourea);bis(tetrabutylazanium);dichloride?
The IUPAC name of bis(1-[2-[bis[2-(butylcarbamothioylamino)ethyl]amino]ethyl]-3-butylthiourea);bis(tetrabutylazanium);dichloride (CID 139052682) is bis(1-[2-[bis[2-(butylcarbamothioylamino)ethyl]amino]ethyl]-3-butylthiourea);bis(tetrabutylazanium);dichloride.
What is the SMILES notation for bis(1-[2-[bis[2-(butylcarbamothioylamino)ethyl]amino]ethyl]-3-butylthiourea);bis(tetrabutylazanium);dichloride?
The canonical SMILES for bis(1-[2-[bis[2-(butylcarbamothioylamino)ethyl]amino]ethyl]-3-butylthiourea);bis(tetrabutylazanium);dichloride is CCCCNC(=S)NCCN(CCNC(=S)NCCCC)CCNC(=S)NCCCC.CCCCNC(=S)NCCN(CCNC(=S)NCCCC)CCNC(=S)NCCCC.CCCC[N+](CCCC)(CCCC)CCCC.CCCC[N+](CCCC)(CCCC)CCCC.[Cl-].[Cl-].
What is the InChIKey of bis(1-[2-[bis[2-(butylcarbamothioylamino)ethyl]amino]ethyl]-3-butylthiourea);bis(tetrabutylazanium);dichloride?
The InChIKey is NXKHNUQMNIORKP-UHFFFAOYSA-L. The full InChI is InChI=1S/2C21H45N7S3.2C16H36N.2ClH/c2*1-4-7-10-22-19(29)25-13-16-28(17-14-26-20(30)23-11-8-5-2)18-15-27-21(31)24-12-9-6-3;2*1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;;/h2*4-18H2,1-3H3,(H2,22,25,29)(H2,23,26,30)(H2,24,27,31);2*5-16H2,1-4H3;2*1H/q;;2*+1;;/p-2.
What are the key properties of bis(1-[2-[bis[2-(butylcarbamothioylamino)ethyl]amino]ethyl]-3-butylthiourea);bis(tetrabutylazanium);dichloride?
bis(1-[2-[bis[2-(butylcarbamothioylamino)ethyl]amino]ethyl]-3-butylthiourea);bis(tetrabutylazanium);dichloride has a molecular weight of 1539.53 g/mol, XLogP of 8.18, 60 rotatable bonds, 12 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-[2-[bis[2-(butylcarbamothioylamino)ethyl]amino]ethyl]-3-butylthiourea);bis(tetrabutylazanium);dichloride is sourced from PubChem (CID 139052682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).