(diaminomethylideneamino)carbamic acid;hydrate

C2H8N4O3 — CID 139065812

IUPAC(diaminomethylideneamino)carbamic acid;hydrate
SMILESNC(N)=NNC(=O)O.O
InChIInChI=1S/C2H6N4O2.H2O/c3-1(4)5-6-2(7)8;/h6H,(H,7,8)(H4,3,4,5);1H2
InChIKeyFSTKDEYZGPDEJX-UHFFFAOYSA-N
MW136.11 g/mol
LogP-2.38
Rot. Bonds1

About (diaminomethylideneamino)carbamic acid;hydrate

(diaminomethylideneamino)carbamic acid;hydrate (PubChem CID 139065812) has the molecular formula C2H8N4O3 and a molecular weight of 136.11 g/mol. Its IUPAC name is (diaminomethylideneamino)carbamic acid;hydrate.

Molecular Properties

Compound Name(diaminomethylideneamino)carbamic acid;hydrate
PubChem CID139065812
Molecular FormulaC2H8N4O3
Molecular Weight136.11 g/mol
Exact Mass136.06
IUPAC Name(diaminomethylideneamino)carbamic acid;hydrate
SMILESNC(N)=NNC(=O)O.O
InChIInChI=1S/C2H6N4O2.H2O/c3-1(4)5-6-2(7)8;/h6H,(H,7,8)(H4,3,4,5);1H2
InChIKeyFSTKDEYZGPDEJX-UHFFFAOYSA-N
XLogP-2.38
TPSA145.23 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.11
LogP ≤ 5-2.38
H-Bond Donors ≤ 54
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'}

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Related Compounds

(diaminomethylideneamino)urea;hydrochloride
CID 87522234
N-(diaminomethylideneamino)benzamide;hydrochloride
CID 156587607
2-[[(Z)-4-oxopent-2-en-2-yl]amino]guanidine
CID 6420456
1-(diaminomethylideneamino)-2-hydroxyguanidine
CID 176534885
(2Z)-2-(carbamoylhydrazinylidene)propanoic acid
CID 5484325
(1-aminoethylideneamino)urea
CID 85436939
CID 118590953
CID 118590953
carbamoylcarbamic acid;carbamoylurea
CID 15920414
N-(diaminomethylideneamino)-4-nitrobenzamide
CID 10632849
(1E)-N-(carbamoylamino)ethanimidoyl cyanide
CID 55281069
1-aminoethenylcarbamic acid
CID 87700799
(propan-2-ylideneamino)urea;sulfane;urea
CID 174867107

Frequently Asked Questions

What is the IUPAC name of (diaminomethylideneamino)carbamic acid;hydrate?
The IUPAC name of (diaminomethylideneamino)carbamic acid;hydrate (CID 139065812) is (diaminomethylideneamino)carbamic acid;hydrate.
What is the SMILES notation for (diaminomethylideneamino)carbamic acid;hydrate?
The canonical SMILES for (diaminomethylideneamino)carbamic acid;hydrate is NC(N)=NNC(=O)O.O.
What is the InChIKey of (diaminomethylideneamino)carbamic acid;hydrate?
The InChIKey is FSTKDEYZGPDEJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H6N4O2.H2O/c3-1(4)5-6-2(7)8;/h6H,(H,7,8)(H4,3,4,5);1H2.
What are the key properties of (diaminomethylideneamino)carbamic acid;hydrate?
(diaminomethylideneamino)carbamic acid;hydrate has a molecular weight of 136.11 g/mol, XLogP of -2.38, 1 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (diaminomethylideneamino)carbamic acid;hydrate is sourced from PubChem (CID 139065812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).