1-tert-butyl-3-(diaminomethylidene)urea

C6H14N4O — CID 12622411

IUPAC1-tert-butyl-3-(diaminomethylidene)urea
SMILESCC(C)(C)NC(=O)N=C(N)N
InChIInChI=1S/C6H14N4O/c1-6(2,3)10-5(11)9-4(7)8/h1-3H3,(H5,7,8,9,10,11)
InChIKeyIGQXXISLHTYKHY-UHFFFAOYSA-N
MW158.20 g/mol
LogP-0.23
Rot. Bonds

About 1-tert-butyl-3-(diaminomethylidene)urea

1-tert-butyl-3-(diaminomethylidene)urea (PubChem CID 12622411) has the molecular formula C6H14N4O and a molecular weight of 158.20 g/mol. Its IUPAC name is 1-tert-butyl-3-(diaminomethylidene)urea.

Molecular Properties

Compound Name1-tert-butyl-3-(diaminomethylidene)urea
PubChem CID12622411
Molecular FormulaC6H14N4O
Molecular Weight158.20 g/mol
Exact Mass158.12
IUPAC Name1-tert-butyl-3-(diaminomethylidene)urea
SMILESCC(C)(C)NC(=O)N=C(N)N
InChIInChI=1S/C6H14N4O/c1-6(2,3)10-5(11)9-4(7)8/h1-3H3,(H5,7,8,9,10,11)
InChIKeyIGQXXISLHTYKHY-UHFFFAOYSA-N
XLogP-0.23
TPSA93.50 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.20
LogP ≤ 5-0.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(3E)-1-tert-butyl-3-(tert-butylcarbamoylimino)urea
CID 15192420
N-(diaminomethylidene)-4,4-dimethyl-3-oxopentanamide
CID 58678963
1-(diaminomethylidene)-3-(2-methylpropyl)urea
CID 18722015
3-[[amino-(tert-butylamino)methylidene]amino]-2,2-dimethylpropanamide;hydroiodide
CID 111072569
tert-butylcarbamothioic S-acid
CID 10394051
(1Z)-1-[amino-(2-fluoro-N,4-dimethylanilino)methylidene]-3-tert-butylurea
CID 20543370
(1Z)-1-[amino-(2,4-dichloro-N,6-dimethylanilino)methylidene]-3-tert-butylurea;(Z)-[amino-(2,4-dichloro-N,6-dimethylanilino)methylidene]urea
CID 20543460
N-tert-butylbut-2-ynamide
CID 106741322
2-(tert-butylcarbamoyloxy)ethyl N-tert-butylcarbamate
CID 176596941
1-[1-(azepan-1-yl)-2,2-dichloroethylidene]-3-tert-butylurea
CID 71947269
3-(tert-butylcarbamoylamino)-3-methylbutanamide
CID 106096156
2-(tert-butylamino)-2-oxoacetic acid
CID 5187990

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-(diaminomethylidene)urea?
The IUPAC name of 1-tert-butyl-3-(diaminomethylidene)urea (CID 12622411) is 1-tert-butyl-3-(diaminomethylidene)urea.
What is the SMILES notation for 1-tert-butyl-3-(diaminomethylidene)urea?
The canonical SMILES for 1-tert-butyl-3-(diaminomethylidene)urea is CC(C)(C)NC(=O)N=C(N)N.
What is the InChIKey of 1-tert-butyl-3-(diaminomethylidene)urea?
The InChIKey is IGQXXISLHTYKHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14N4O/c1-6(2,3)10-5(11)9-4(7)8/h1-3H3,(H5,7,8,9,10,11).
What are the key properties of 1-tert-butyl-3-(diaminomethylidene)urea?
1-tert-butyl-3-(diaminomethylidene)urea has a molecular weight of 158.20 g/mol, XLogP of -0.23, 0 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-(diaminomethylidene)urea is sourced from PubChem (CID 12622411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).