1-(diaminomethylidene)-3-(2-ethyl-6-propan-2-ylphenyl)urea

C13H20N4O — CID 22769635

IUPAC1-(diaminomethylidene)-3-(2-ethyl-6-propan-2-ylphenyl)urea
SMILESCCc1cccc(C(C)C)c1NC(=O)N=C(N)N
InChIInChI=1S/C13H20N4O/c1-4-9-6-5-7-10(8(2)3)11(9)16-13(18)17-12(14)15/h5-8H,4H2,1-3H3,(H5,14,15,16,17,18)
InChIKeyDSGVSZNCFZZQNX-UHFFFAOYSA-N
MW248.33 g/mol
LogP2.18
Rot. Bonds3

About 1-(diaminomethylidene)-3-(2-ethyl-6-propan-2-ylphenyl)urea

1-(diaminomethylidene)-3-(2-ethyl-6-propan-2-ylphenyl)urea (PubChem CID 22769635) has the molecular formula C13H20N4O and a molecular weight of 248.33 g/mol. Its IUPAC name is 1-(diaminomethylidene)-3-(2-ethyl-6-propan-2-ylphenyl)urea.

Molecular Properties

Compound Name1-(diaminomethylidene)-3-(2-ethyl-6-propan-2-ylphenyl)urea
PubChem CID22769635
Molecular FormulaC13H20N4O
Molecular Weight248.33 g/mol
Exact Mass248.16
IUPAC Name1-(diaminomethylidene)-3-(2-ethyl-6-propan-2-ylphenyl)urea
SMILESCCc1cccc(C(C)C)c1NC(=O)N=C(N)N
InChIInChI=1S/C13H20N4O/c1-4-9-6-5-7-10(8(2)3)11(9)16-13(18)17-12(14)15/h5-8H,4H2,1-3H3,(H5,14,15,16,17,18)
InChIKeyDSGVSZNCFZZQNX-UHFFFAOYSA-N
XLogP2.18
TPSA93.50 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 52.18
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

1-(2-ethyl-6-propan-2-ylphenyl)-3-prop-2-ynylurea
CID 3597757
2-ethyl-N-methyl-6-propan-2-ylaniline
CID 131620902
1-(diaminomethylidene)-3-(2,6-dimethylphenyl)urea;hydrochloride
CID 3052078
1-(diaminomethylidene)-3-[2-propyl-6-(trifluoromethyl)phenyl]urea
CID 22769606
(2S)-2-amino-N-[2,6-di(propan-2-yl)phenyl]-3-methylpentanamide
CID 22690911
1,3-bis[2,6-di(propan-2-yl)phenyl]urea
CID 12058189
2-amino-5-(diaminomethylideneamino)-N-[2,6-di(propan-2-yl)phenyl]pentanamide
CID 18473219
3-amino-N-(2-methyl-6-propan-2-ylphenyl)-3-sulfanylidenepropanamide
CID 28942450
1-(cyclopropylmethyl)-3-(2-ethyl-6-propan-2-ylphenyl)-1-propylurea
CID 3684138
(2S)-2-(2-ethylphenoxy)-N-(2-methyl-6-propan-2-ylphenyl)propanamide
CID 92674551
N-[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl]-2-methylpropanamide
CID 113000636
2-[[2,6-di(propan-2-yl)phenyl]carbamoyloxy]acetic acid
CID 170188203

Frequently Asked Questions

What is the IUPAC name of 1-(diaminomethylidene)-3-(2-ethyl-6-propan-2-ylphenyl)urea?
The IUPAC name of 1-(diaminomethylidene)-3-(2-ethyl-6-propan-2-ylphenyl)urea (CID 22769635) is 1-(diaminomethylidene)-3-(2-ethyl-6-propan-2-ylphenyl)urea.
What is the SMILES notation for 1-(diaminomethylidene)-3-(2-ethyl-6-propan-2-ylphenyl)urea?
The canonical SMILES for 1-(diaminomethylidene)-3-(2-ethyl-6-propan-2-ylphenyl)urea is CCc1cccc(C(C)C)c1NC(=O)N=C(N)N.
What is the InChIKey of 1-(diaminomethylidene)-3-(2-ethyl-6-propan-2-ylphenyl)urea?
The InChIKey is DSGVSZNCFZZQNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O/c1-4-9-6-5-7-10(8(2)3)11(9)16-13(18)17-12(14)15/h5-8H,4H2,1-3H3,(H5,14,15,16,17,18).
What are the key properties of 1-(diaminomethylidene)-3-(2-ethyl-6-propan-2-ylphenyl)urea?
1-(diaminomethylidene)-3-(2-ethyl-6-propan-2-ylphenyl)urea has a molecular weight of 248.33 g/mol, XLogP of 2.18, 3 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(diaminomethylidene)-3-(2-ethyl-6-propan-2-ylphenyl)urea is sourced from PubChem (CID 22769635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).