1,3-diamino-1-[2-(diethylamino)ethyl]thiourea

C7H19N5S — CID 89325213

IUPAC1,3-diamino-1-[2-(diethylamino)ethyl]thiourea
SMILESCCN(CC)CCN(N)C(=S)NN
InChIInChI=1S/C7H19N5S/c1-3-11(4-2)5-6-12(9)7(13)10-8/h3-6,8-9H2,1-2H3,(H,10,13)
InChIKeyMSROKPKABYDKFI-UHFFFAOYSA-N
MW205.33 g/mol
LogP-0.75
Rot. Bonds5

About 1,3-diamino-1-[2-(diethylamino)ethyl]thiourea

1,3-diamino-1-[2-(diethylamino)ethyl]thiourea (PubChem CID 89325213) has the molecular formula C7H19N5S and a molecular weight of 205.33 g/mol. Its IUPAC name is 1,3-diamino-1-[2-(diethylamino)ethyl]thiourea.

Molecular Properties

Compound Name1,3-diamino-1-[2-(diethylamino)ethyl]thiourea
PubChem CID89325213
Molecular FormulaC7H19N5S
Molecular Weight205.33 g/mol
Exact Mass205.14
IUPAC Name1,3-diamino-1-[2-(diethylamino)ethyl]thiourea
SMILESCCN(CC)CCN(N)C(=S)NN
InChIInChI=1S/C7H19N5S/c1-3-11(4-2)5-6-12(9)7(13)10-8/h3-6,8-9H2,1-2H3,(H,10,13)
InChIKeyMSROKPKABYDKFI-UHFFFAOYSA-N
XLogP-0.75
TPSA70.55 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.33
LogP ≤ 5-0.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-Methylpiperazine-1-carbothiohydrazide
CID 15291742
4-Ethylpiperazine-1-carbothiohydrazide
CID 82281176
N-(2-((Hydrazinocarbothioyl)(methyl)amino)ethyl)-N-methylhydrazinecarbothioamide
CID 3005302
4-[2-Diethylaminoethyl]thiosemicarbazide
CID 5368036
N,N-Diethylhydrazinecarbothioamide
CID 5372930
Hydrazinecarbothioamide, N-[2-(dimethylamino)ethyl]-
CID 10352005
[2-(Diethylamino)ethylamino]thiourea
CID 53805617
2-Amino-1-[2-(dimethylamino)ethyl]tetrazolidine-5-thione
CID 57227309
1,3-Diamino-1-ethylthiourea
CID 88152383
2-(Aminocarbamothioylamino)ethyl-trimethylazanium
CID 88364651
2-(Diethylamino)-1-ethyltetrazolidine-5-thione
CID 139632800
3-Amino-1-[2-(dimethylamino)ethyl]-1-methylthiourea;ethane
CID 144731060

Frequently Asked Questions

What is the IUPAC name of 1,3-diamino-1-[2-(diethylamino)ethyl]thiourea?
The IUPAC name of 1,3-diamino-1-[2-(diethylamino)ethyl]thiourea (CID 89325213) is 1,3-diamino-1-[2-(diethylamino)ethyl]thiourea.
What is the SMILES notation for 1,3-diamino-1-[2-(diethylamino)ethyl]thiourea?
The canonical SMILES for 1,3-diamino-1-[2-(diethylamino)ethyl]thiourea is CCN(CC)CCN(N)C(=S)NN.
What is the InChIKey of 1,3-diamino-1-[2-(diethylamino)ethyl]thiourea?
The InChIKey is MSROKPKABYDKFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H19N5S/c1-3-11(4-2)5-6-12(9)7(13)10-8/h3-6,8-9H2,1-2H3,(H,10,13).
What are the key properties of 1,3-diamino-1-[2-(diethylamino)ethyl]thiourea?
1,3-diamino-1-[2-(diethylamino)ethyl]thiourea has a molecular weight of 205.33 g/mol, XLogP of -0.75, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diamino-1-[2-(diethylamino)ethyl]thiourea is sourced from PubChem (CID 89325213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).