1-(4-pyrrolidin-1-ylbutyl)-3-(thian-3-yl)urea

C14H27N3OS — CID 71862998

IUPAC1-(4-pyrrolidin-1-ylbutyl)-3-(thian-3-yl)urea
SMILESO=C(NCCCCN1CCCC1)NC1CCCSC1
InChIInChI=1S/C14H27N3OS/c18-14(16-13-6-5-11-19-12-13)15-7-1-2-8-17-9-3-4-10-17/h13H,1-12H2,(H2,15,16,18)
InChIKeyBWHNZDJIVDKSSX-UHFFFAOYSA-N
MW285.46 g/mol
LogP2.06
Rot. Bonds6

About 1-(4-pyrrolidin-1-ylbutyl)-3-(thian-3-yl)urea

1-(4-pyrrolidin-1-ylbutyl)-3-(thian-3-yl)urea (PubChem CID 71862998) has the molecular formula C14H27N3OS and a molecular weight of 285.46 g/mol. Its IUPAC name is 1-(4-pyrrolidin-1-ylbutyl)-3-(thian-3-yl)urea.

Molecular Properties

Compound Name1-(4-pyrrolidin-1-ylbutyl)-3-(thian-3-yl)urea
PubChem CID71862998
Molecular FormulaC14H27N3OS
Molecular Weight285.46 g/mol
Exact Mass285.19
IUPAC Name1-(4-pyrrolidin-1-ylbutyl)-3-(thian-3-yl)urea
SMILESO=C(NCCCCN1CCCC1)NC1CCCSC1
InChIInChI=1S/C14H27N3OS/c18-14(16-13-6-5-11-19-12-13)15-7-1-2-8-17-9-3-4-10-17/h13H,1-12H2,(H2,15,16,18)
InChIKeyBWHNZDJIVDKSSX-UHFFFAOYSA-N
XLogP2.06
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.46
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(1,1-dioxidotetrahydrothiophen-3-yl)piperidine-1-carboxamide
CID 661573
1-Methyl-1-(1-methylpyrrolidin-3-yl)-3-(3-methylsulfanylpropyl)urea
CID 172436164
N-[(3R)-1,1-dioxothiolan-3-yl]piperidine-1-carboxamide
CID 7190340
3,3-Dimethyl-1-(thian-4-yl)urea
CID 115600273
N-(2-(methylsulfanyl)ethyl)pyrrolidine-1-carboxamide
CID 115604459
1-(4-Ethylsulfanylbutan-2-yl)-3-(1-methylpiperidin-4-yl)urea
CID 72114361
N-ethyl-4-(2-((ethylthio)methyl)pyrrolidin-1-yl)piperidine-1-carboxamide
CID 76148995
1-ethyl-3-methyl-1-[(3R)-thiolan-3-yl]urea
CID 67582216
1-ethyl-3-methyl-1-[(3S)-thiolan-3-yl]urea
CID 67582670
N-cyclopentylthiomorpholine-4-carboxamide
CID 115582925
N-(thian-4-yl)piperidine-1-carboxamide
CID 115600276
1,1-Dimethyl-3-[1-(1-methylsulfanylpropan-2-yl)piperidin-4-yl]urea
CID 126759775

Frequently Asked Questions

What is the IUPAC name of 1-(4-pyrrolidin-1-ylbutyl)-3-(thian-3-yl)urea?
The IUPAC name of 1-(4-pyrrolidin-1-ylbutyl)-3-(thian-3-yl)urea (CID 71862998) is 1-(4-pyrrolidin-1-ylbutyl)-3-(thian-3-yl)urea.
What is the SMILES notation for 1-(4-pyrrolidin-1-ylbutyl)-3-(thian-3-yl)urea?
The canonical SMILES for 1-(4-pyrrolidin-1-ylbutyl)-3-(thian-3-yl)urea is O=C(NCCCCN1CCCC1)NC1CCCSC1.
What is the InChIKey of 1-(4-pyrrolidin-1-ylbutyl)-3-(thian-3-yl)urea?
The InChIKey is BWHNZDJIVDKSSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N3OS/c18-14(16-13-6-5-11-19-12-13)15-7-1-2-8-17-9-3-4-10-17/h13H,1-12H2,(H2,15,16,18).
What are the key properties of 1-(4-pyrrolidin-1-ylbutyl)-3-(thian-3-yl)urea?
1-(4-pyrrolidin-1-ylbutyl)-3-(thian-3-yl)urea has a molecular weight of 285.46 g/mol, XLogP of 2.06, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-pyrrolidin-1-ylbutyl)-3-(thian-3-yl)urea is sourced from PubChem (CID 71862998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).