1-butyl-1-[(3R)-1,1-dioxothiolan-3-yl]-3-(4-nitrophenyl)thiourea

C15H21N3O4S2 — CID 8682331

IUPAC1-butyl-1-[(3R)-1,1-dioxothiolan-3-yl]-3-(4-nitrophenyl)thiourea
SMILESCCCCN(C(=S)Nc1ccc([N+](=O)[O-])cc1)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C15H21N3O4S2/c1-2-3-9-17(14-8-10-24(21,22)11-14)15(23)16-12-4-6-13(7-5-12)18(19)20/h4-7,14H,2-3,8-11H2,1H3,(H,16,23)/t14-/m1/s1
InChIKeyFATLQXHTXZTOMW-CQSZACIVSA-N
MW371.48 g/mol
LogP2.58
Rot. Bonds6

About 1-butyl-1-[(3R)-1,1-dioxothiolan-3-yl]-3-(4-nitrophenyl)thiourea

1-butyl-1-[(3R)-1,1-dioxothiolan-3-yl]-3-(4-nitrophenyl)thiourea (PubChem CID 8682331) has the molecular formula C15H21N3O4S2 and a molecular weight of 371.48 g/mol. Its IUPAC name is 1-butyl-1-[(3R)-1,1-dioxothiolan-3-yl]-3-(4-nitrophenyl)thiourea.

Molecular Properties

Compound Name1-butyl-1-[(3R)-1,1-dioxothiolan-3-yl]-3-(4-nitrophenyl)thiourea
PubChem CID8682331
Molecular FormulaC15H21N3O4S2
Molecular Weight371.48 g/mol
Exact Mass371.10
IUPAC Name1-butyl-1-[(3R)-1,1-dioxothiolan-3-yl]-3-(4-nitrophenyl)thiourea
SMILESCCCCN(C(=S)Nc1ccc([N+](=O)[O-])cc1)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C15H21N3O4S2/c1-2-3-9-17(14-8-10-24(21,22)11-14)15(23)16-12-4-6-13(7-5-12)18(19)20/h4-7,14H,2-3,8-11H2,1H3,(H,16,23)/t14-/m1/s1
InChIKeyFATLQXHTXZTOMW-CQSZACIVSA-N
XLogP2.58
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 52.58
H-Bond Donors ≤ 51
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'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-benzyl-1-[(3S)-1,1-dioxothiolan-3-yl]-3-(4-nitrophenyl)thiourea
CID 8655216
1-butyl-3-(3,4-dimethylphenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]thiourea
CID 8682291
1-[(3R)-1,1-dioxothiolan-3-yl]-3-(4-ethoxyphenyl)-1-propylthiourea
CID 8683186
3-(4-chlorophenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-1-(3-methoxypropyl)thiourea
CID 9098072
1-[(3S)-1,1-dioxothiolan-3-yl]-3-(4-fluorophenyl)-1-(3-methoxypropyl)thiourea
CID 9098075
3-[(4-chlorophenyl)carbamothioyl-[(3S)-1,1-dioxothiolan-3-yl]amino]propyl-dimethylazanium
CID 9097743
1-butyl-1,3-bis(1,1-dioxothiolan-3-yl)thiourea
CID 4521203
(3S)-N-butyl-N-[(4-nitrophenyl)methyl]-1,1-dioxothiolan-3-amine
CID 129370039
1-butyl-1-[(3S)-1,1-dioxothiolan-3-yl]-3-prop-2-enylthiourea
CID 7178866
1-[(3R)-1,1-dioxothiolan-3-yl]-1-ethyl-3-(4-propan-2-ylphenyl)thiourea
CID 8681124
1-butyl-1-(1,1-dioxothiolan-3-yl)-3-(3-methyl-1,1-dioxothiolan-3-yl)thiourea
CID 4203006
3-[butyl-(1,1-dioxothiolan-3-yl)carbamoyl]-5-nitrobenzoic acid
CID 119179470

Frequently Asked Questions

What is the IUPAC name of 1-butyl-1-[(3R)-1,1-dioxothiolan-3-yl]-3-(4-nitrophenyl)thiourea?
The IUPAC name of 1-butyl-1-[(3R)-1,1-dioxothiolan-3-yl]-3-(4-nitrophenyl)thiourea (CID 8682331) is 1-butyl-1-[(3R)-1,1-dioxothiolan-3-yl]-3-(4-nitrophenyl)thiourea.
What is the SMILES notation for 1-butyl-1-[(3R)-1,1-dioxothiolan-3-yl]-3-(4-nitrophenyl)thiourea?
The canonical SMILES for 1-butyl-1-[(3R)-1,1-dioxothiolan-3-yl]-3-(4-nitrophenyl)thiourea is CCCCN(C(=S)Nc1ccc([N+](=O)[O-])cc1)[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of 1-butyl-1-[(3R)-1,1-dioxothiolan-3-yl]-3-(4-nitrophenyl)thiourea?
The InChIKey is FATLQXHTXZTOMW-CQSZACIVSA-N. The full InChI is InChI=1S/C15H21N3O4S2/c1-2-3-9-17(14-8-10-24(21,22)11-14)15(23)16-12-4-6-13(7-5-12)18(19)20/h4-7,14H,2-3,8-11H2,1H3,(H,16,23)/t14-/m1/s1.
What are the key properties of 1-butyl-1-[(3R)-1,1-dioxothiolan-3-yl]-3-(4-nitrophenyl)thiourea?
1-butyl-1-[(3R)-1,1-dioxothiolan-3-yl]-3-(4-nitrophenyl)thiourea has a molecular weight of 371.48 g/mol, XLogP of 2.58, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-1-[(3R)-1,1-dioxothiolan-3-yl]-3-(4-nitrophenyl)thiourea is sourced from PubChem (CID 8682331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).