1-(4-nitrophenyl)-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)urea

C17H20N4O3S — CID 42912300

IUPAC1-(4-nitrophenyl)-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)urea
SMILESO=C(NCC(c1cccs1)N1CCCC1)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H20N4O3S/c22-17(19-13-5-7-14(8-6-13)21(23)24)18-12-15(16-4-3-11-25-16)20-9-1-2-10-20/h3-8,11,15H,1-2,9-10,12H2,(H2,18,19,22)
InChIKeyRUROBHVXVYVHBR-UHFFFAOYSA-N
MW360.44 g/mol
LogP3.61
Rot. Bonds6

About 1-(4-nitrophenyl)-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)urea

1-(4-nitrophenyl)-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)urea (PubChem CID 42912300) has the molecular formula C17H20N4O3S and a molecular weight of 360.44 g/mol. Its IUPAC name is 1-(4-nitrophenyl)-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)urea.

Molecular Properties

Compound Name1-(4-nitrophenyl)-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)urea
PubChem CID42912300
Molecular FormulaC17H20N4O3S
Molecular Weight360.44 g/mol
Exact Mass360.13
IUPAC Name1-(4-nitrophenyl)-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)urea
SMILESO=C(NCC(c1cccs1)N1CCCC1)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H20N4O3S/c22-17(19-13-5-7-14(8-6-13)21(23)24)18-12-15(16-4-3-11-25-16)20-9-1-2-10-20/h3-8,11,15H,1-2,9-10,12H2,(H2,18,19,22)
InChIKeyRUROBHVXVYVHBR-UHFFFAOYSA-N
XLogP3.61
TPSA87.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.44
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-(4-nitrophenyl)urea
CID 42912289
2-(4-nitrophenoxy)-N-(2-piperidin-1-yl-2-thiophen-2-ylethyl)acetamide
CID 17014093
2-chloro-4-nitro-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)benzamide
CID 43006523
4-nitro-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)benzenesulfonamide
CID 78786890
1-(3-ethyl-2-pyrrolidin-1-ylpentyl)-3-(4-nitrophenyl)urea
CID 42944329
1-(4-cyanophenyl)-3-[2-(4-methylpiperazin-1-yl)-2-thiophen-2-ylethyl]urea
CID 42951356
N'-(4-nitrophenyl)-N-(2-piperidin-1-yl-2-thiophen-3-ylethyl)oxamide
CID 16932143
N-(4-chlorophenyl)-4-[(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamoylamino]butanamide
CID 60544565
N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-2-(4-nitrophenoxy)acetamide
CID 17014744
1-[(1-hydroxycyclobutyl)methyl]-3-[(2R)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]urea
CID 97078924
5-(phenylcarbamoylamino)-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)thiophene-2-carboxamide
CID 78849648
1-[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)urea
CID 71685799

Frequently Asked Questions

What is the IUPAC name of 1-(4-nitrophenyl)-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)urea?
The IUPAC name of 1-(4-nitrophenyl)-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)urea (CID 42912300) is 1-(4-nitrophenyl)-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)urea.
What is the SMILES notation for 1-(4-nitrophenyl)-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)urea?
The canonical SMILES for 1-(4-nitrophenyl)-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)urea is O=C(NCC(c1cccs1)N1CCCC1)Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-(4-nitrophenyl)-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)urea?
The InChIKey is RUROBHVXVYVHBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O3S/c22-17(19-13-5-7-14(8-6-13)21(23)24)18-12-15(16-4-3-11-25-16)20-9-1-2-10-20/h3-8,11,15H,1-2,9-10,12H2,(H2,18,19,22).
What are the key properties of 1-(4-nitrophenyl)-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)urea?
1-(4-nitrophenyl)-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)urea has a molecular weight of 360.44 g/mol, XLogP of 3.61, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-nitrophenyl)-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)urea is sourced from PubChem (CID 42912300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).