1,6-bis(carbamoylamino)hexan-3-ylurea

C9H20N6O3 — CID 154154263

IUPAC1,6-bis(carbamoylamino)hexan-3-ylurea
SMILESNC(=O)NCCCC(CCNC(N)=O)NC(N)=O
InChIInChI=1S/C9H20N6O3/c10-7(16)13-4-1-2-6(15-9(12)18)3-5-14-8(11)17/h6H,1-5H2,(H3,10,13,16)(H3,11,14,17)(H3,12,15,18)
InChIKeyCNYTWDAEHAFNTJ-UHFFFAOYSA-N
MW260.30 g/mol
LogP-1.47
Rot. Bonds8

About 1,6-bis(carbamoylamino)hexan-3-ylurea

1,6-bis(carbamoylamino)hexan-3-ylurea (PubChem CID 154154263) has the molecular formula C9H20N6O3 and a molecular weight of 260.30 g/mol. Its IUPAC name is 1,6-bis(carbamoylamino)hexan-3-ylurea.

Molecular Properties

Compound Name1,6-bis(carbamoylamino)hexan-3-ylurea
PubChem CID154154263
Molecular FormulaC9H20N6O3
Molecular Weight260.30 g/mol
Exact Mass260.16
IUPAC Name1,6-bis(carbamoylamino)hexan-3-ylurea
SMILESNC(=O)NCCCC(CCNC(N)=O)NC(N)=O
InChIInChI=1S/C9H20N6O3/c10-7(16)13-4-1-2-6(15-9(12)18)3-5-14-8(11)17/h6H,1-5H2,(H3,10,13,16)(H3,11,14,17)(H3,12,15,18)
InChIKeyCNYTWDAEHAFNTJ-UHFFFAOYSA-N
XLogP-1.47
TPSA165.36 Ų
H-Bond Donors6
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500260.30
LogP ≤ 5-1.47
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(carbamoylamino)octan-3-ylurea
CID 154304190
5,7-bis(carbamoylamino)heptan-3-ylurea
CID 154207016
(2R)-2-amino-5-(carbamoylamino)pentanamide
CID 129140717
[(4S)-4-amino-5-hydroxypentyl]urea
CID 122174122
(2R)-2,6-bis(carbamoylamino)hexanoic acid
CID 2512815
(2S)-2-amino-N-(2-amino-2-oxoethyl)-5-(carbamoylamino)pentanamide
CID 18609889
(2S)-2,6-bis(carbamoylamino)hexanoate
CID 2512810
bis((2S)-2-amino-5-(carbamoylamino)pentanoic acid);zinc
CID 166523784
(2S)-5-(carbamoylamino)-2-methylpentanoic acid
CID 118974747
4-methylhexylurea
CID 59582725
(2S)-2-amino-5-(carbamoylamino)pentanoic acid;hydrochloride
CID 72941546
(4-amino-5-oxohexyl)urea;ethane
CID 145237808

Frequently Asked Questions

What is the IUPAC name of 1,6-bis(carbamoylamino)hexan-3-ylurea?
The IUPAC name of 1,6-bis(carbamoylamino)hexan-3-ylurea (CID 154154263) is 1,6-bis(carbamoylamino)hexan-3-ylurea.
What is the SMILES notation for 1,6-bis(carbamoylamino)hexan-3-ylurea?
The canonical SMILES for 1,6-bis(carbamoylamino)hexan-3-ylurea is NC(=O)NCCCC(CCNC(N)=O)NC(N)=O.
What is the InChIKey of 1,6-bis(carbamoylamino)hexan-3-ylurea?
The InChIKey is CNYTWDAEHAFNTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20N6O3/c10-7(16)13-4-1-2-6(15-9(12)18)3-5-14-8(11)17/h6H,1-5H2,(H3,10,13,16)(H3,11,14,17)(H3,12,15,18).
What are the key properties of 1,6-bis(carbamoylamino)hexan-3-ylurea?
1,6-bis(carbamoylamino)hexan-3-ylurea has a molecular weight of 260.30 g/mol, XLogP of -1.47, 8 rotatable bonds, 6 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,6-bis(carbamoylamino)hexan-3-ylurea is sourced from PubChem (CID 154154263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).