N-[2-[bis[2-(ethanethioylamino)ethyl]amino]ethyl]propanethioamide

C13H26N4S3 — CID 59429219

IUPACN-[2-[bis[2-(ethanethioylamino)ethyl]amino]ethyl]propanethioamide
SMILESCCC(=S)NCCN(CCNC(C)=S)CCNC(C)=S
InChIInChI=1S/C13H26N4S3/c1-4-13(20)16-7-10-17(8-5-14-11(2)18)9-6-15-12(3)19/h4-10H2,1-3H3,(H,14,18)(H,15,19)(H,16,20)
InChIKeyKHMBJTKNQWDBHU-UHFFFAOYSA-N
MW334.58 g/mol
LogP1.49
Rot. Bonds10

About N-[2-[bis[2-(ethanethioylamino)ethyl]amino]ethyl]propanethioamide

N-[2-[bis[2-(ethanethioylamino)ethyl]amino]ethyl]propanethioamide (PubChem CID 59429219) has the molecular formula C13H26N4S3 and a molecular weight of 334.58 g/mol. Its IUPAC name is N-[2-[bis[2-(ethanethioylamino)ethyl]amino]ethyl]propanethioamide.

Molecular Properties

Compound NameN-[2-[bis[2-(ethanethioylamino)ethyl]amino]ethyl]propanethioamide
PubChem CID59429219
Molecular FormulaC13H26N4S3
Molecular Weight334.58 g/mol
Exact Mass334.13
IUPAC NameN-[2-[bis[2-(ethanethioylamino)ethyl]amino]ethyl]propanethioamide
SMILESCCC(=S)NCCN(CCNC(C)=S)CCNC(C)=S
InChIInChI=1S/C13H26N4S3/c1-4-13(20)16-7-10-17(8-5-14-11(2)18)9-6-15-12(3)19/h4-10H2,1-3H3,(H,14,18)(H,15,19)(H,16,20)
InChIKeyKHMBJTKNQWDBHU-UHFFFAOYSA-N
XLogP1.49
TPSA39.33 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.58
LogP ≤ 51.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(2-fluoroethyl)propanethioamide
CID 175723324
N-[3-(ethanethioylamino)propyl]ethanethioamide
CID 86234724
N-[2-[bis(2-acetamidoethyl)amino]ethyl]acetamide
CID 14382083
N-[2-[2-[bis[2-(propanoylamino)ethyl]amino]ethyl-[2-(propanoylamino)ethyl]amino]ethyl]propanamide
CID 129308455
1-[2-[bis[2-(tert-butylcarbamothioylamino)ethyl]amino]ethyl]-3-tert-butylthiourea
CID 102234614
N-prop-2-enylpropanethioamide
CID 15420967
1-[2-(diethylamino)ethyl]-3-[2-[2-(diethylamino)ethylcarbamothioylhydrazinylidene]pentan-3-ylideneamino]thiourea
CID 6811950
1-[2-(diethylamino)ethyl]-3-propan-2-ylthiourea
CID 44757629
bis(1-[2-[bis[2-(butylcarbamothioylamino)ethyl]amino]ethyl]-3-butylthiourea);bis(tetrabutylazanium);dichloride
CID 139052682
CID 59088415
CID 59088415
N-[2-[bis[2-(prop-2-enoylamino)ethyl]amino]ethyl]prop-2-enamide;propane
CID 144591761
N-[2-[2-[2-[[4-(aminomethyl)phenyl]carbamothioylamino]ethyl-[2-[[4-(2-methylpropyl)phenyl]carbamothioylamino]ethyl]amino]ethylamino]ethyl]ethanethioamide
CID 171827348

Frequently Asked Questions

What is the IUPAC name of N-[2-[bis[2-(ethanethioylamino)ethyl]amino]ethyl]propanethioamide?
The IUPAC name of N-[2-[bis[2-(ethanethioylamino)ethyl]amino]ethyl]propanethioamide (CID 59429219) is N-[2-[bis[2-(ethanethioylamino)ethyl]amino]ethyl]propanethioamide.
What is the SMILES notation for N-[2-[bis[2-(ethanethioylamino)ethyl]amino]ethyl]propanethioamide?
The canonical SMILES for N-[2-[bis[2-(ethanethioylamino)ethyl]amino]ethyl]propanethioamide is CCC(=S)NCCN(CCNC(C)=S)CCNC(C)=S.
What is the InChIKey of N-[2-[bis[2-(ethanethioylamino)ethyl]amino]ethyl]propanethioamide?
The InChIKey is KHMBJTKNQWDBHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N4S3/c1-4-13(20)16-7-10-17(8-5-14-11(2)18)9-6-15-12(3)19/h4-10H2,1-3H3,(H,14,18)(H,15,19)(H,16,20).
What are the key properties of N-[2-[bis[2-(ethanethioylamino)ethyl]amino]ethyl]propanethioamide?
N-[2-[bis[2-(ethanethioylamino)ethyl]amino]ethyl]propanethioamide has a molecular weight of 334.58 g/mol, XLogP of 1.49, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[bis[2-(ethanethioylamino)ethyl]amino]ethyl]propanethioamide is sourced from PubChem (CID 59429219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).