1-[(3S)-1,1-dioxothiolan-3-yl]-3-[6-[[(3R)-1,1-dioxothiolan-3-yl]carbamoylamino]hexyl]urea

C16H30N4O6S2 — CID 51522467

IUPAC1-[(3S)-1,1-dioxothiolan-3-yl]-3-[6-[[(3R)-1,1-dioxothiolan-3-yl]carbamoylamino]hexyl]urea
SMILESO=C(NCCCCCCNC(=O)N[C@H]1CCS(=O)(=O)C1)N[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C16H30N4O6S2/c21-15(19-13-5-9-27(23,24)11-13)17-7-3-1-2-4-8-18-16(22)20-14-6-10-28(25,26)12-14/h13-14H,1-12H2,(H2,17,19,21)(H2,18,20,22)/t13-,14+
InChIKeyXQACUNXQDAWLME-OKILXGFUSA-N
MW438.57 g/mol
LogP-0.48
Rot. Bonds9

About 1-[(3S)-1,1-dioxothiolan-3-yl]-3-[6-[[(3R)-1,1-dioxothiolan-3-yl]carbamoylamino]hexyl]urea

1-[(3S)-1,1-dioxothiolan-3-yl]-3-[6-[[(3R)-1,1-dioxothiolan-3-yl]carbamoylamino]hexyl]urea (PubChem CID 51522467) has the molecular formula C16H30N4O6S2 and a molecular weight of 438.57 g/mol. Its IUPAC name is 1-[(3S)-1,1-dioxothiolan-3-yl]-3-[6-[[(3R)-1,1-dioxothiolan-3-yl]carbamoylamino]hexyl]urea.

Molecular Properties

Compound Name1-[(3S)-1,1-dioxothiolan-3-yl]-3-[6-[[(3R)-1,1-dioxothiolan-3-yl]carbamoylamino]hexyl]urea
PubChem CID51522467
Molecular FormulaC16H30N4O6S2
Molecular Weight438.57 g/mol
Exact Mass438.16
IUPAC Name1-[(3S)-1,1-dioxothiolan-3-yl]-3-[6-[[(3R)-1,1-dioxothiolan-3-yl]carbamoylamino]hexyl]urea
SMILESO=C(NCCCCCCNC(=O)N[C@H]1CCS(=O)(=O)C1)N[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C16H30N4O6S2/c21-15(19-13-5-9-27(23,24)11-13)17-7-3-1-2-4-8-18-16(22)20-14-6-10-28(25,26)12-14/h13-14H,1-12H2,(H2,17,19,21)(H2,18,20,22)/t13-,14+
InChIKeyXQACUNXQDAWLME-OKILXGFUSA-N
XLogP-0.48
TPSA150.54 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.57
LogP ≤ 5-0.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1,3-bis(1,1-dioxothiolan-3-yl)urea
CID 2831152
1-[(3R)-1,1-dioxothiolan-3-yl]-3-(4-phenoxybutyl)urea
CID 94026963
1-butyl-3-(1,1-dioxothian-4-yl)urea
CID 115585815
2-[2-[(1,1-dioxothiolan-3-yl)carbamoylamino]ethoxy]acetic acid
CID 79464186
1-(1,1-dioxothiolan-3-yl)-3-(3-phenylmethoxypropyl)urea
CID 51081517
1-[(3R)-1,1-dioxothiolan-3-yl]-3-(3-imidazol-1-ylpropyl)urea
CID 94519086
1-(1,1-dioxothiolan-3-yl)-3-(3-imidazol-1-ylpropyl)urea
CID 71900518
1-[(3R)-1,1-dioxothiolan-3-yl]-3-[2-(4-ethylpiperazin-1-yl)ethyl]urea
CID 95134797
2-chloro-N-[[(3S)-1,1-dioxothiolan-3-yl]carbamoyl]acetamide
CID 7042972
1-(1,1-dioxothiolan-3-yl)-3-[3-(pyridin-2-ylamino)propyl]urea
CID 131962718
1-(1,1-dioxothiolan-3-yl)-3-(3,3-diphenylpropyl)urea
CID 47016194
1-[(3R)-1,1-dioxothiolan-3-yl]-3-[3-(5-methyl-1H-pyrazol-4-yl)propyl]urea
CID 95133447

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-1,1-dioxothiolan-3-yl]-3-[6-[[(3R)-1,1-dioxothiolan-3-yl]carbamoylamino]hexyl]urea?
The IUPAC name of 1-[(3S)-1,1-dioxothiolan-3-yl]-3-[6-[[(3R)-1,1-dioxothiolan-3-yl]carbamoylamino]hexyl]urea (CID 51522467) is 1-[(3S)-1,1-dioxothiolan-3-yl]-3-[6-[[(3R)-1,1-dioxothiolan-3-yl]carbamoylamino]hexyl]urea.
What is the SMILES notation for 1-[(3S)-1,1-dioxothiolan-3-yl]-3-[6-[[(3R)-1,1-dioxothiolan-3-yl]carbamoylamino]hexyl]urea?
The canonical SMILES for 1-[(3S)-1,1-dioxothiolan-3-yl]-3-[6-[[(3R)-1,1-dioxothiolan-3-yl]carbamoylamino]hexyl]urea is O=C(NCCCCCCNC(=O)N[C@H]1CCS(=O)(=O)C1)N[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of 1-[(3S)-1,1-dioxothiolan-3-yl]-3-[6-[[(3R)-1,1-dioxothiolan-3-yl]carbamoylamino]hexyl]urea?
The InChIKey is XQACUNXQDAWLME-OKILXGFUSA-N. The full InChI is InChI=1S/C16H30N4O6S2/c21-15(19-13-5-9-27(23,24)11-13)17-7-3-1-2-4-8-18-16(22)20-14-6-10-28(25,26)12-14/h13-14H,1-12H2,(H2,17,19,21)(H2,18,20,22)/t13-,14+.
What are the key properties of 1-[(3S)-1,1-dioxothiolan-3-yl]-3-[6-[[(3R)-1,1-dioxothiolan-3-yl]carbamoylamino]hexyl]urea?
1-[(3S)-1,1-dioxothiolan-3-yl]-3-[6-[[(3R)-1,1-dioxothiolan-3-yl]carbamoylamino]hexyl]urea has a molecular weight of 438.57 g/mol, XLogP of -0.48, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-1,1-dioxothiolan-3-yl]-3-[6-[[(3R)-1,1-dioxothiolan-3-yl]carbamoylamino]hexyl]urea is sourced from PubChem (CID 51522467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).