1-butyl-1-[(3S)-1,1-dioxothiolan-3-yl]-3-pentylurea

C14H28N2O3S — CID 97064600

IUPAC1-butyl-1-[(3S)-1,1-dioxothiolan-3-yl]-3-pentylurea
SMILESCCCCCNC(=O)N(CCCC)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C14H28N2O3S/c1-3-5-7-9-15-14(17)16(10-6-4-2)13-8-11-20(18,19)12-13/h13H,3-12H2,1-2H3,(H,15,17)/t13-/m0/s1
InChIKeyVUCBVXYCSAKSHB-ZDUSSCGKSA-N
MW304.46 g/mol
LogP2.18
Rot. Bonds8

About 1-butyl-1-[(3S)-1,1-dioxothiolan-3-yl]-3-pentylurea

1-butyl-1-[(3S)-1,1-dioxothiolan-3-yl]-3-pentylurea (PubChem CID 97064600) has the molecular formula C14H28N2O3S and a molecular weight of 304.46 g/mol. Its IUPAC name is 1-butyl-1-[(3S)-1,1-dioxothiolan-3-yl]-3-pentylurea.

Molecular Properties

Compound Name1-butyl-1-[(3S)-1,1-dioxothiolan-3-yl]-3-pentylurea
PubChem CID97064600
Molecular FormulaC14H28N2O3S
Molecular Weight304.46 g/mol
Exact Mass304.18
IUPAC Name1-butyl-1-[(3S)-1,1-dioxothiolan-3-yl]-3-pentylurea
SMILESCCCCCNC(=O)N(CCCC)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C14H28N2O3S/c1-3-5-7-9-15-14(17)16(10-6-4-2)13-8-11-20(18,19)12-13/h13H,3-12H2,1-2H3,(H,15,17)/t13-/m0/s1
InChIKeyVUCBVXYCSAKSHB-ZDUSSCGKSA-N
XLogP2.18
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.46
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(1,1-dioxothiolan-3-yl)-3-[6-[[(1,1-dioxothiolan-3-yl)-(2-hydroxyethyl)carbamoyl]amino]hexyl]-1-(2-hydroxyethyl)urea
CID 18801531
4-N-(1,1-dioxothiolan-3-yl)-4-N-ethyl-1-N-pentylcyclohexane-1,4-dicarboxamide
CID 109149349
N-butyl-N-(1,1-dioxothiolan-3-yl)-2-(methylamino)acetamide;hydrochloride
CID 119682488
N-butyl-3-(cyclopropylamino)-N-(1,1-dioxothiolan-3-yl)propanamide
CID 60938487
N-butyl-N-(1,1-dioxothiolan-3-yl)-2,2-difluoroacetamide
CID 103514735
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(pentylamino)acetamide
CID 109003500
butyl-[(3R)-1,1-dioxothiolan-3-yl]carbamodithioic acid
CID 51496105
N-butyl-3-(tert-butylamino)-N-(1,1-dioxothiolan-3-yl)propanamide
CID 60940286
N-[2-[acetyl-(1,1-dioxothiolan-3-yl)amino]ethyl]pentanamide
CID 113056020
1-(1,1-dioxothiolan-3-yl)-1-ethyl-3-(3-methylbutyl)urea
CID 110299715
5-[butyl-(1,1-dioxothiolan-3-yl)amino]-5-oxopentanoic acid
CID 60662219
N-butyl-N-(1,1-dioxothian-4-yl)acetamide
CID 123376891

Frequently Asked Questions

What is the IUPAC name of 1-butyl-1-[(3S)-1,1-dioxothiolan-3-yl]-3-pentylurea?
The IUPAC name of 1-butyl-1-[(3S)-1,1-dioxothiolan-3-yl]-3-pentylurea (CID 97064600) is 1-butyl-1-[(3S)-1,1-dioxothiolan-3-yl]-3-pentylurea.
What is the SMILES notation for 1-butyl-1-[(3S)-1,1-dioxothiolan-3-yl]-3-pentylurea?
The canonical SMILES for 1-butyl-1-[(3S)-1,1-dioxothiolan-3-yl]-3-pentylurea is CCCCCNC(=O)N(CCCC)[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of 1-butyl-1-[(3S)-1,1-dioxothiolan-3-yl]-3-pentylurea?
The InChIKey is VUCBVXYCSAKSHB-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H28N2O3S/c1-3-5-7-9-15-14(17)16(10-6-4-2)13-8-11-20(18,19)12-13/h13H,3-12H2,1-2H3,(H,15,17)/t13-/m0/s1.
What are the key properties of 1-butyl-1-[(3S)-1,1-dioxothiolan-3-yl]-3-pentylurea?
1-butyl-1-[(3S)-1,1-dioxothiolan-3-yl]-3-pentylurea has a molecular weight of 304.46 g/mol, XLogP of 2.18, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-1-[(3S)-1,1-dioxothiolan-3-yl]-3-pentylurea is sourced from PubChem (CID 97064600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).