1-[2-[bis[2-(tert-butylcarbamothioylamino)ethyl]amino]ethyl]-3-tert-butylthiourea

C21H45N7S3 — CID 102234614

IUPAC1-[2-[bis[2-(tert-butylcarbamothioylamino)ethyl]amino]ethyl]-3-tert-butylthiourea
SMILESCC(C)(C)NC(=S)NCCN(CCNC(=S)NC(C)(C)C)CCNC(=S)NC(C)(C)C
InChIInChI=1S/C21H45N7S3/c1-19(2,3)25-16(29)22-10-13-28(14-11-23-17(30)26-20(4,5)6)15-12-24-18(31)27-21(7,8)9/h10-15H2,1-9H3,(H2,22,25,29)(H2,23,26,30)(H2,24,27,31)
InChIKeyDGWWTGZFDKGBDD-UHFFFAOYSA-N
MW491.84 g/mol
LogP2.08
Rot. Bonds9

About 1-[2-[bis[2-(tert-butylcarbamothioylamino)ethyl]amino]ethyl]-3-tert-butylthiourea

1-[2-[bis[2-(tert-butylcarbamothioylamino)ethyl]amino]ethyl]-3-tert-butylthiourea (PubChem CID 102234614) has the molecular formula C21H45N7S3 and a molecular weight of 491.84 g/mol. Its IUPAC name is 1-[2-[bis[2-(tert-butylcarbamothioylamino)ethyl]amino]ethyl]-3-tert-butylthiourea.

Molecular Properties

Compound Name1-[2-[bis[2-(tert-butylcarbamothioylamino)ethyl]amino]ethyl]-3-tert-butylthiourea
PubChem CID102234614
Molecular FormulaC21H45N7S3
Molecular Weight491.84 g/mol
Exact Mass491.29
IUPAC Name1-[2-[bis[2-(tert-butylcarbamothioylamino)ethyl]amino]ethyl]-3-tert-butylthiourea
SMILESCC(C)(C)NC(=S)NCCN(CCNC(=S)NC(C)(C)C)CCNC(=S)NC(C)(C)C
InChIInChI=1S/C21H45N7S3/c1-19(2,3)25-16(29)22-10-13-28(14-11-23-17(30)26-20(4,5)6)15-12-24-18(31)27-21(7,8)9/h10-15H2,1-9H3,(H2,22,25,29)(H2,23,26,30)(H2,24,27,31)
InChIKeyDGWWTGZFDKGBDD-UHFFFAOYSA-N
XLogP2.08
TPSA75.42 Ų
H-Bond Donors6
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.84
LogP ≤ 52.08
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-Tert-butyl-3-[3-[4-[3-(tert-butylcarbamothioylamino)propyl]piperazin-1-yl]propyl]thiourea
CID 102045402
1-N,4-N-ditert-butylpiperazine-1,4-dicarbothioamide
CID 2731763
1-[2-[Bis[2-(methylcarbamothioylamino)ethyl]amino]ethyl]-3-methylthiourea
CID 20771221
1-Ethyl-3-[8-(ethylcarbamothioylamino)-3,6,10,13,16,19-hexazabicyclo[6.6.6]icosan-1-yl]thiourea
CID 71610487
1-(4-Aminobutyl)-3-(8-methyl-3,6,10,13,16,19-hexazabicyclo[6.6.6]icosan-1-yl)thiourea
CID 71612476
1,3-Bis(1-amino-2-methylpropan-2-yl)thiourea
CID 88618454
1-Ethyl-3-[7-(ethylcarbamothioylamino)-3,5,9,11,14,16-hexazabicyclo[5.5.5]heptadecan-1-yl]thiourea
CID 89626651
1-Ethyl-3-[1-[[[2-(ethylcarbamothioylamino)-3-(methylamino)-2-(methylaminomethyl)propyl]amino]methylamino]-3-(methylamino)-2-(methylaminomethyl)propan-2-yl]thiourea
CID 117894118
1-Ethyl-3-[11-(ethylcarbamothioylamino)-5,11-bis(methylaminomethyl)-1,3,7,9-tetrazacyclododec-5-yl]thiourea
CID 121399865
1-Ethyl-3-[1-[2-[[2-(ethylcarbamothioylamino)-3-(methylamino)-2-(methylaminomethyl)propyl]amino]ethylamino]-3-(methylamino)-2-(methylaminomethyl)propan-2-yl]thiourea
CID 123474222
1-Tert-butyl-1-[2-(tert-butylamino)ethyl]thiourea
CID 123665727
1-(4-Aminobutyl)-3-(4,7,10-trimethyl-3,5,9,11,14,16-hexazabicyclo[5.5.5]heptadecan-1-yl)thiourea
CID 123860731

Frequently Asked Questions

What is the IUPAC name of 1-[2-[bis[2-(tert-butylcarbamothioylamino)ethyl]amino]ethyl]-3-tert-butylthiourea?
The IUPAC name of 1-[2-[bis[2-(tert-butylcarbamothioylamino)ethyl]amino]ethyl]-3-tert-butylthiourea (CID 102234614) is 1-[2-[bis[2-(tert-butylcarbamothioylamino)ethyl]amino]ethyl]-3-tert-butylthiourea.
What is the SMILES notation for 1-[2-[bis[2-(tert-butylcarbamothioylamino)ethyl]amino]ethyl]-3-tert-butylthiourea?
The canonical SMILES for 1-[2-[bis[2-(tert-butylcarbamothioylamino)ethyl]amino]ethyl]-3-tert-butylthiourea is CC(C)(C)NC(=S)NCCN(CCNC(=S)NC(C)(C)C)CCNC(=S)NC(C)(C)C.
What is the InChIKey of 1-[2-[bis[2-(tert-butylcarbamothioylamino)ethyl]amino]ethyl]-3-tert-butylthiourea?
The InChIKey is DGWWTGZFDKGBDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H45N7S3/c1-19(2,3)25-16(29)22-10-13-28(14-11-23-17(30)26-20(4,5)6)15-12-24-18(31)27-21(7,8)9/h10-15H2,1-9H3,(H2,22,25,29)(H2,23,26,30)(H2,24,27,31).
What are the key properties of 1-[2-[bis[2-(tert-butylcarbamothioylamino)ethyl]amino]ethyl]-3-tert-butylthiourea?
1-[2-[bis[2-(tert-butylcarbamothioylamino)ethyl]amino]ethyl]-3-tert-butylthiourea has a molecular weight of 491.84 g/mol, XLogP of 2.08, 9 rotatable bonds, 6 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[bis[2-(tert-butylcarbamothioylamino)ethyl]amino]ethyl]-3-tert-butylthiourea is sourced from PubChem (CID 102234614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).