1-(diaminomethylideneamino)-1-ethylthiourea

C4H11N5S — CID 87621037

IUPAC1-(diaminomethylideneamino)-1-ethylthiourea
SMILESCCN(N=C(N)N)C(N)=S
InChIInChI=1S/C4H11N5S/c1-2-9(4(7)10)8-3(5)6/h2H2,1H3,(H2,7,10)(H4,5,6,8)
InChIKeyIETMCEPFVPYFRV-UHFFFAOYSA-N
MW161.23 g/mol
LogP-1.26
Rot. Bonds2

About 1-(diaminomethylideneamino)-1-ethylthiourea

1-(diaminomethylideneamino)-1-ethylthiourea (PubChem CID 87621037) has the molecular formula C4H11N5S and a molecular weight of 161.23 g/mol. Its IUPAC name is 1-(diaminomethylideneamino)-1-ethylthiourea.

Molecular Properties

Compound Name1-(diaminomethylideneamino)-1-ethylthiourea
PubChem CID87621037
Molecular FormulaC4H11N5S
Molecular Weight161.23 g/mol
Exact Mass161.07
IUPAC Name1-(diaminomethylideneamino)-1-ethylthiourea
SMILESCCN(N=C(N)N)C(N)=S
InChIInChI=1S/C4H11N5S/c1-2-9(4(7)10)8-3(5)6/h2H2,1H3,(H2,7,10)(H4,5,6,8)
InChIKeyIETMCEPFVPYFRV-UHFFFAOYSA-N
XLogP-1.26
TPSA93.66 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.23
LogP ≤ 5-1.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[Carbamothioyl(ethyl)amino]-1-ethylthiourea
CID 21157249
1-[Carbamothioyl(ethyl)amino]-1-methylthiourea
CID 56977890
1-Ethyl-1-(methylideneamino)thiourea
CID 141330885
1-(Dimethylamino)-1-ethylthiourea;hydrochloride
CID 174359954
1-(Dimethylamino)-1-ethylthiourea
CID 174359955

Frequently Asked Questions

What is the IUPAC name of 1-(diaminomethylideneamino)-1-ethylthiourea?
The IUPAC name of 1-(diaminomethylideneamino)-1-ethylthiourea (CID 87621037) is 1-(diaminomethylideneamino)-1-ethylthiourea.
What is the SMILES notation for 1-(diaminomethylideneamino)-1-ethylthiourea?
The canonical SMILES for 1-(diaminomethylideneamino)-1-ethylthiourea is CCN(N=C(N)N)C(N)=S.
What is the InChIKey of 1-(diaminomethylideneamino)-1-ethylthiourea?
The InChIKey is IETMCEPFVPYFRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H11N5S/c1-2-9(4(7)10)8-3(5)6/h2H2,1H3,(H2,7,10)(H4,5,6,8).
What are the key properties of 1-(diaminomethylideneamino)-1-ethylthiourea?
1-(diaminomethylideneamino)-1-ethylthiourea has a molecular weight of 161.23 g/mol, XLogP of -1.26, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(diaminomethylideneamino)-1-ethylthiourea is sourced from PubChem (CID 87621037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).