1-[2-[2-[(1,1-dioxothiolan-3-yl)amino]ethylamino]ethyl]-3-prop-2-enylthiourea

C12H24N4O2S2 — CID 3759681

IUPAC1-[2-[2-[(1,1-dioxothiolan-3-yl)amino]ethylamino]ethyl]-3-prop-2-enylthiourea
SMILESC=CCNC(=S)NCCNCCNC1CCS(=O)(=O)C1
InChIInChI=1S/C12H24N4O2S2/c1-2-4-15-12(19)16-8-6-13-5-7-14-11-3-9-20(17,18)10-11/h2,11,13-14H,1,3-10H2,(H2,15,16,19)
InChIKeyNFHOCQQJKHZUFN-UHFFFAOYSA-N
MW320.48 g/mol
LogP-1.00
Rot. Bonds9

About 1-[2-[2-[(1,1-dioxothiolan-3-yl)amino]ethylamino]ethyl]-3-prop-2-enylthiourea

1-[2-[2-[(1,1-dioxothiolan-3-yl)amino]ethylamino]ethyl]-3-prop-2-enylthiourea (PubChem CID 3759681) has the molecular formula C12H24N4O2S2 and a molecular weight of 320.48 g/mol. Its IUPAC name is 1-[2-[2-[(1,1-dioxothiolan-3-yl)amino]ethylamino]ethyl]-3-prop-2-enylthiourea.

Molecular Properties

Compound Name1-[2-[2-[(1,1-dioxothiolan-3-yl)amino]ethylamino]ethyl]-3-prop-2-enylthiourea
PubChem CID3759681
Molecular FormulaC12H24N4O2S2
Molecular Weight320.48 g/mol
Exact Mass320.13
IUPAC Name1-[2-[2-[(1,1-dioxothiolan-3-yl)amino]ethylamino]ethyl]-3-prop-2-enylthiourea
SMILESC=CCNC(=S)NCCNCCNC1CCS(=O)(=O)C1
InChIInChI=1S/C12H24N4O2S2/c1-2-4-15-12(19)16-8-6-13-5-7-14-11-3-9-20(17,18)10-11/h2,11,13-14H,1,3-10H2,(H2,15,16,19)
InChIKeyNFHOCQQJKHZUFN-UHFFFAOYSA-N
XLogP-1.00
TPSA82.26 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.48
LogP ≤ 5-1.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3aS,6aR)-1-(prop-2-en-1-yl)tetrahydro-1H-thieno[3,4-d]imidazole-2(3H)-thione 5,5-dioxide
CID 6620795
N,N'-diallyl-N-(1,1-dioxidotetrahydro-3-thienyl)thiourea
CID 2906039
3-{Methyl[(prop-2-enylamino)thioxomethyl]amino}thiolane-1,1-dione
CID 2905929
N-allyl-N'-(3-methyl-1,1-dioxidotetrahydrothien-3-yl)thiourea
CID 3617448
3-{Butyl[(prop-2-enylamino)thioxomethyl]amino}thiolane-1,1-dione
CID 3619233
3-{(Dimethylamino)[(prop-2-enylamino)thioxomethyl]amino}thiolane-1,1-dione
CID 3703266
1-allyl-2-mercapto-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole 5,5-dioxide
CID 3785275
1-butyl-3-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-1-[(3R)-1,1-dioxothiolan-3-yl]thiourea
CID 1994183
1-Butyl-3-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-1-(1,1-dioxothiolan-3-yl)thiourea
CID 3370256
1-(1,1-Dioxo-2,3-dihydrothiophen-3-yl)-3-(1,1-dioxothiolan-3-yl)thiourea
CID 3473238
1,1-Dibutyl-3-(1,1-dioxo-2,3-dihydrothiophen-3-yl)thiourea
CID 3497062
3-Methyl-3-{methyl[(prop-2-enylamino)thioxomethyl]amino}thiolane-1,1-dione
CID 3501839

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[(1,1-dioxothiolan-3-yl)amino]ethylamino]ethyl]-3-prop-2-enylthiourea?
The IUPAC name of 1-[2-[2-[(1,1-dioxothiolan-3-yl)amino]ethylamino]ethyl]-3-prop-2-enylthiourea (CID 3759681) is 1-[2-[2-[(1,1-dioxothiolan-3-yl)amino]ethylamino]ethyl]-3-prop-2-enylthiourea.
What is the SMILES notation for 1-[2-[2-[(1,1-dioxothiolan-3-yl)amino]ethylamino]ethyl]-3-prop-2-enylthiourea?
The canonical SMILES for 1-[2-[2-[(1,1-dioxothiolan-3-yl)amino]ethylamino]ethyl]-3-prop-2-enylthiourea is C=CCNC(=S)NCCNCCNC1CCS(=O)(=O)C1.
What is the InChIKey of 1-[2-[2-[(1,1-dioxothiolan-3-yl)amino]ethylamino]ethyl]-3-prop-2-enylthiourea?
The InChIKey is NFHOCQQJKHZUFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N4O2S2/c1-2-4-15-12(19)16-8-6-13-5-7-14-11-3-9-20(17,18)10-11/h2,11,13-14H,1,3-10H2,(H2,15,16,19).
What are the key properties of 1-[2-[2-[(1,1-dioxothiolan-3-yl)amino]ethylamino]ethyl]-3-prop-2-enylthiourea?
1-[2-[2-[(1,1-dioxothiolan-3-yl)amino]ethylamino]ethyl]-3-prop-2-enylthiourea has a molecular weight of 320.48 g/mol, XLogP of -1.00, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[(1,1-dioxothiolan-3-yl)amino]ethylamino]ethyl]-3-prop-2-enylthiourea is sourced from PubChem (CID 3759681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).