1-butyl-1-[(3S)-1,1-dioxothiolan-3-yl]-3-prop-2-enylthiourea

C12H22N2O2S2 — CID 7178866

IUPAC1-butyl-1-[(3S)-1,1-dioxothiolan-3-yl]-3-prop-2-enylthiourea
SMILESC=CCNC(=S)N(CCCC)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C12H22N2O2S2/c1-3-5-8-14(12(17)13-7-4-2)11-6-9-18(15,16)10-11/h4,11H,2-3,5-10H2,1H3,(H,13,17)/t11-/m0/s1
InChIKeyIRCUHKYGWXRUHD-NSHDSACASA-N
MW290.45 g/mol
LogP1.34
Rot. Bonds6

About 1-butyl-1-[(3S)-1,1-dioxothiolan-3-yl]-3-prop-2-enylthiourea

1-butyl-1-[(3S)-1,1-dioxothiolan-3-yl]-3-prop-2-enylthiourea (PubChem CID 7178866) has the molecular formula C12H22N2O2S2 and a molecular weight of 290.45 g/mol. Its IUPAC name is 1-butyl-1-[(3S)-1,1-dioxothiolan-3-yl]-3-prop-2-enylthiourea.

Molecular Properties

Compound Name1-butyl-1-[(3S)-1,1-dioxothiolan-3-yl]-3-prop-2-enylthiourea
PubChem CID7178866
Molecular FormulaC12H22N2O2S2
Molecular Weight290.45 g/mol
Exact Mass290.11
IUPAC Name1-butyl-1-[(3S)-1,1-dioxothiolan-3-yl]-3-prop-2-enylthiourea
SMILESC=CCNC(=S)N(CCCC)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C12H22N2O2S2/c1-3-5-8-14(12(17)13-7-4-2)11-6-9-18(15,16)10-11/h4,11H,2-3,5-10H2,1H3,(H,13,17)/t11-/m0/s1
InChIKeyIRCUHKYGWXRUHD-NSHDSACASA-N
XLogP1.34
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.45
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-butyl-1,3-bis(1,1-dioxothiolan-3-yl)thiourea
CID 4521203
butyl-[(3R)-1,1-dioxothiolan-3-yl]carbamodithioic acid
CID 51496105
1-butyl-1-(1,1-dioxothiolan-3-yl)-3-(3-methyl-1,1-dioxothiolan-3-yl)thiourea
CID 4203006
1-[(3S)-1,1-dioxothiolan-3-yl]-1-[(4-methoxyphenyl)methyl]-3-prop-2-enylthiourea
CID 9231450
1-butyl-1-[(3S)-1,1-dioxothiolan-3-yl]-3-pentylurea
CID 97064600
3-(1,3-benzodioxol-5-ylmethyl)-1-butyl-1-[(3R)-1,1-dioxothiolan-3-yl]thiourea
CID 8785848
1-butyl-1-[(3R)-1,1-dioxothiolan-3-yl]-3-(4-nitrophenyl)thiourea
CID 8682331
1-butyl-3-(3,4-dimethylphenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]thiourea
CID 8682291
N-butyl-N-(1,1-dioxothiolan-3-yl)-2-(methylamino)acetamide;hydrochloride
CID 119682488
N-butyl-N-(1,1-dioxothiolan-3-yl)-2,2-difluoroacetamide
CID 103514735
N-[2-[acetyl-(1,1-dioxothiolan-3-yl)amino]ethyl]pentanamide
CID 113056020
3-(1,1-dioxo-2,5-dihydrothiophen-3-yl)-1-(1,1-dioxothiolan-3-yl)-1-propylthiourea
CID 3316245

Frequently Asked Questions

What is the IUPAC name of 1-butyl-1-[(3S)-1,1-dioxothiolan-3-yl]-3-prop-2-enylthiourea?
The IUPAC name of 1-butyl-1-[(3S)-1,1-dioxothiolan-3-yl]-3-prop-2-enylthiourea (CID 7178866) is 1-butyl-1-[(3S)-1,1-dioxothiolan-3-yl]-3-prop-2-enylthiourea.
What is the SMILES notation for 1-butyl-1-[(3S)-1,1-dioxothiolan-3-yl]-3-prop-2-enylthiourea?
The canonical SMILES for 1-butyl-1-[(3S)-1,1-dioxothiolan-3-yl]-3-prop-2-enylthiourea is C=CCNC(=S)N(CCCC)[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of 1-butyl-1-[(3S)-1,1-dioxothiolan-3-yl]-3-prop-2-enylthiourea?
The InChIKey is IRCUHKYGWXRUHD-NSHDSACASA-N. The full InChI is InChI=1S/C12H22N2O2S2/c1-3-5-8-14(12(17)13-7-4-2)11-6-9-18(15,16)10-11/h4,11H,2-3,5-10H2,1H3,(H,13,17)/t11-/m0/s1.
What are the key properties of 1-butyl-1-[(3S)-1,1-dioxothiolan-3-yl]-3-prop-2-enylthiourea?
1-butyl-1-[(3S)-1,1-dioxothiolan-3-yl]-3-prop-2-enylthiourea has a molecular weight of 290.45 g/mol, XLogP of 1.34, 6 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-prop-2-enylthiourea is sourced from PubChem (CID 7178866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).