3-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-1-[(3R)-1,1-dioxothiolan-3-yl]-1-propylthiourea

C15H26N2O2S2 — CID 98785445

IUPAC3-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-1-[(3R)-1,1-dioxothiolan-3-yl]-1-propylthiourea
SMILESCCCN(C(=S)N[C@H]1C[C@H]2CC[C@H]1C2)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C15H26N2O2S2/c1-2-6-17(13-5-7-21(18,19)10-13)15(20)16-14-9-11-3-4-12(14)8-11/h11-14H,2-10H2,1H3,(H,16,20)/t11-,12-,13+,14-/m0/s1
InChIKeyMZNHBZVYHIIWDT-FQUUOJAGSA-N
MW330.52 g/mol
LogP1.95
Rot. Bonds4

About 3-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-1-[(3R)-1,1-dioxothiolan-3-yl]-1-propylthiourea

3-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-1-[(3R)-1,1-dioxothiolan-3-yl]-1-propylthiourea (PubChem CID 98785445) has the molecular formula C15H26N2O2S2 and a molecular weight of 330.52 g/mol. Its IUPAC name is 3-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-1-[(3R)-1,1-dioxothiolan-3-yl]-1-propylthiourea.

Molecular Properties

Compound Name3-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-1-[(3R)-1,1-dioxothiolan-3-yl]-1-propylthiourea
PubChem CID98785445
Molecular FormulaC15H26N2O2S2
Molecular Weight330.52 g/mol
Exact Mass330.14
IUPAC Name3-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-1-[(3R)-1,1-dioxothiolan-3-yl]-1-propylthiourea
SMILESCCCN(C(=S)N[C@H]1C[C@H]2CC[C@H]1C2)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C15H26N2O2S2/c1-2-6-17(13-5-7-21(18,19)10-13)15(20)16-14-9-11-3-4-12(14)8-11/h11-14H,2-10H2,1H3,(H,16,20)/t11-,12-,13+,14-/m0/s1
InChIKeyMZNHBZVYHIIWDT-FQUUOJAGSA-N
XLogP1.95
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.52
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-1-[(3S)-1,1-dioxothiolan-3-yl]-1-propylthiourea
CID 98785446
1-butyl-1,3-bis(1,1-dioxothiolan-3-yl)thiourea
CID 4521203
3-(1,1-dioxo-2,5-dihydrothiophen-3-yl)-1-(1,1-dioxothiolan-3-yl)-1-propylthiourea
CID 3316245
3-(4-chloro-1,1-dioxothiolan-3-yl)-1-(1,1-dioxothiolan-3-yl)-1-(2-methylpropyl)thiourea
CID 3656595
1-[(3R)-1,1-dioxothiolan-3-yl]-3-(4-ethoxyphenyl)-1-propylthiourea
CID 8683186
1-butyl-1-[(3S)-1,1-dioxothiolan-3-yl]-3-prop-2-enylthiourea
CID 7178866
N-(1,1-dioxothiolan-3-yl)-2-methyl-N-propylpropanamide
CID 86977043
2-chloro-N-(1,1-dioxothiolan-3-yl)-N-propylacetamide
CID 3813491
3-(3-bromophenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-1-propylthiourea
CID 9235787
butyl-[(3R)-1,1-dioxothiolan-3-yl]carbamodithioic acid
CID 51496105
N-butyl-N-(1,1-dioxothiolan-3-yl)adamantane-2-carboxamide
CID 134026791
N-[(3S)-1,1-dioxothiolan-3-yl]-2-methoxy-N-propylacetamide
CID 95586858

Frequently Asked Questions

What is the IUPAC name of 3-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-1-[(3R)-1,1-dioxothiolan-3-yl]-1-propylthiourea?
The IUPAC name of 3-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-1-[(3R)-1,1-dioxothiolan-3-yl]-1-propylthiourea (CID 98785445) is 3-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-1-[(3R)-1,1-dioxothiolan-3-yl]-1-propylthiourea.
What is the SMILES notation for 3-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-1-[(3R)-1,1-dioxothiolan-3-yl]-1-propylthiourea?
The canonical SMILES for 3-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-1-[(3R)-1,1-dioxothiolan-3-yl]-1-propylthiourea is CCCN(C(=S)N[C@H]1C[C@H]2CC[C@H]1C2)[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of 3-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-1-[(3R)-1,1-dioxothiolan-3-yl]-1-propylthiourea?
The InChIKey is MZNHBZVYHIIWDT-FQUUOJAGSA-N. The full InChI is InChI=1S/C15H26N2O2S2/c1-2-6-17(13-5-7-21(18,19)10-13)15(20)16-14-9-11-3-4-12(14)8-11/h11-14H,2-10H2,1H3,(H,16,20)/t11-,12-,13+,14-/m0/s1.
What are the key properties of 3-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-1-[(3R)-1,1-dioxothiolan-3-yl]-1-propylthiourea?
3-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-1-[(3R)-1,1-dioxothiolan-3-yl]-1-propylthiourea has a molecular weight of 330.52 g/mol, XLogP of 1.95, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-1-[(3R)-1,1-dioxothiolan-3-yl]-1-propylthiourea is sourced from PubChem (CID 98785445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).