N'-(carbamothioylamino)carbamimidothioate;tetrapropylazanium

C14H33N5S2 — CID 139062015

IUPACN'-(carbamothioylamino)carbamimidothioate;tetrapropylazanium
SMILESCCC[N+](CCC)(CCC)CCC.NC(=S)N/N=C(/N)[S-]
InChIInChI=1S/C12H28N.C2H6N4S2/c1-5-9-13(10-6-2,11-7-3)12-8-4;3-1(7)5-6-2(4)8/h5-12H2,1-4H3;(H3,3,5,7)(H3,4,6,8)/q+1;/p-1
InChIKeyKYDPKBMGTHMDOX-UHFFFAOYSA-M
MW335.59 g/mol
LogP2.04
Rot. Bonds9

About N'-(carbamothioylamino)carbamimidothioate;tetrapropylazanium

N'-(carbamothioylamino)carbamimidothioate;tetrapropylazanium (PubChem CID 139062015) has the molecular formula C14H33N5S2 and a molecular weight of 335.59 g/mol. Its IUPAC name is N'-(carbamothioylamino)carbamimidothioate;tetrapropylazanium.

Molecular Properties

Compound NameN'-(carbamothioylamino)carbamimidothioate;tetrapropylazanium
PubChem CID139062015
Molecular FormulaC14H33N5S2
Molecular Weight335.59 g/mol
Exact Mass335.22
IUPAC NameN'-(carbamothioylamino)carbamimidothioate;tetrapropylazanium
SMILESCCC[N+](CCC)(CCC)CCC.NC(=S)N/N=C(/N)[S-]
InChIInChI=1S/C12H28N.C2H6N4S2/c1-5-9-13(10-6-2,11-7-3)12-8-4;3-1(7)5-6-2(4)8/h5-12H2,1-4H3;(H3,3,5,7)(H3,4,6,8)/q+1;/p-1
InChIKeyKYDPKBMGTHMDOX-UHFFFAOYSA-M
XLogP2.04
TPSA76.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.59
LogP ≤ 52.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

[(E)-[(1E)-1-(carbamothioylhydrazinylidene)pentan-2-ylidene]amino]thiourea
CID 23266274
[(E)-[(2E)-2-(carbamothioylhydrazinylidene)ethylidene]amino]thiourea;propane
CID 172974668
(1-chlorononan-4-ylideneamino)thiourea
CID 173180173
antimony(3+);tetrapropylazanium
CID 18954503
[(Z)-1,1-diethoxypropan-2-ylideneamino]thiourea
CID 6305857
[(Z)-[(2Z)-2-hydroxyiminopentan-3-ylidene]amino]thiourea
CID 135484991
tetrakis(oxygen(2-));ruthenium(4+);tetrakis(tetrapropylazanium)
CID 173136039
tetrapropylazanium;bromide;hydrobromide
CID 87689277
[(E)-1-(4-pentoxyphenyl)propan-2-ylideneamino]thiourea
CID 118729935
boric acid;tetrapropylazanium;bromide
CID 175148155
[(E)-3-oxobutan-2-ylideneamino]thiourea
CID 12861991
(3-methylbutan-2-ylideneamino)thiourea
CID 4209785

Frequently Asked Questions

What is the IUPAC name of N'-(carbamothioylamino)carbamimidothioate;tetrapropylazanium?
The IUPAC name of N'-(carbamothioylamino)carbamimidothioate;tetrapropylazanium (CID 139062015) is N'-(carbamothioylamino)carbamimidothioate;tetrapropylazanium.
What is the SMILES notation for N'-(carbamothioylamino)carbamimidothioate;tetrapropylazanium?
The canonical SMILES for N'-(carbamothioylamino)carbamimidothioate;tetrapropylazanium is CCC[N+](CCC)(CCC)CCC.NC(=S)N/N=C(/N)[S-].
What is the InChIKey of N'-(carbamothioylamino)carbamimidothioate;tetrapropylazanium?
The InChIKey is KYDPKBMGTHMDOX-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H28N.C2H6N4S2/c1-5-9-13(10-6-2,11-7-3)12-8-4;3-1(7)5-6-2(4)8/h5-12H2,1-4H3;(H3,3,5,7)(H3,4,6,8)/q+1;/p-1.
What are the key properties of N'-(carbamothioylamino)carbamimidothioate;tetrapropylazanium?
N'-(carbamothioylamino)carbamimidothioate;tetrapropylazanium has a molecular weight of 335.59 g/mol, XLogP of 2.04, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(carbamothioylamino)carbamimidothioate;tetrapropylazanium is sourced from PubChem (CID 139062015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).