1-(diaminomethylideneamino)-3-isocyanatourea

C3H6N6O2 — CID 151868561

IUPAC1-(diaminomethylideneamino)-3-isocyanatourea
SMILESNC(N)=NNC(=O)NN=C=O
InChIInChI=1S/C3H6N6O2/c4-2(5)7-9-3(11)8-6-1-10/h(H4,4,5,7)(H2,8,9,11)
InChIKeySMEWIMWPXPWYPN-UHFFFAOYSA-N
MW158.12 g/mol
LogP-2.28
Rot. Bonds2

About 1-(diaminomethylideneamino)-3-isocyanatourea

1-(diaminomethylideneamino)-3-isocyanatourea (PubChem CID 151868561) has the molecular formula C3H6N6O2 and a molecular weight of 158.12 g/mol. Its IUPAC name is 1-(diaminomethylideneamino)-3-isocyanatourea.

Molecular Properties

Compound Name1-(diaminomethylideneamino)-3-isocyanatourea
PubChem CID151868561
Molecular FormulaC3H6N6O2
Molecular Weight158.12 g/mol
Exact Mass158.06
IUPAC Name1-(diaminomethylideneamino)-3-isocyanatourea
SMILESNC(N)=NNC(=O)NN=C=O
InChIInChI=1S/C3H6N6O2/c4-2(5)7-9-3(11)8-6-1-10/h(H4,4,5,7)(H2,8,9,11)
InChIKeySMEWIMWPXPWYPN-UHFFFAOYSA-N
XLogP-2.28
TPSA134.96 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.12
LogP ≤ 5-2.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(diaminomethylideneamino)-3-isocyanatourea?
The IUPAC name of 1-(diaminomethylideneamino)-3-isocyanatourea (CID 151868561) is 1-(diaminomethylideneamino)-3-isocyanatourea.
What is the SMILES notation for 1-(diaminomethylideneamino)-3-isocyanatourea?
The canonical SMILES for 1-(diaminomethylideneamino)-3-isocyanatourea is NC(N)=NNC(=O)NN=C=O.
What is the InChIKey of 1-(diaminomethylideneamino)-3-isocyanatourea?
The InChIKey is SMEWIMWPXPWYPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H6N6O2/c4-2(5)7-9-3(11)8-6-1-10/h(H4,4,5,7)(H2,8,9,11).
What are the key properties of 1-(diaminomethylideneamino)-3-isocyanatourea?
1-(diaminomethylideneamino)-3-isocyanatourea has a molecular weight of 158.12 g/mol, XLogP of -2.28, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(diaminomethylideneamino)-3-isocyanatourea is sourced from PubChem (CID 151868561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).