1-(dimethylamino)-1-[(3S)-1,1-dioxothiolan-3-yl]-3-(3-methylsulfanylpropyl)thiourea

C11H23N3O2S3 — CID 8902636

IUPAC1-(dimethylamino)-1-[(3S)-1,1-dioxothiolan-3-yl]-3-(3-methylsulfanylpropyl)thiourea
SMILESCSCCCNC(=S)N([C@H]1CCS(=O)(=O)C1)N(C)C
InChIInChI=1S/C11H23N3O2S3/c1-13(2)14(10-5-8-19(15,16)9-10)11(17)12-6-4-7-18-3/h10H,4-9H2,1-3H3,(H,12,17)/t10-/m0/s1
InChIKeyAIEZLYNUZBMGIX-JTQLQIEISA-N
MW325.53 g/mol
LogP0.58
Rot. Bonds6

About 1-(dimethylamino)-1-[(3S)-1,1-dioxothiolan-3-yl]-3-(3-methylsulfanylpropyl)thiourea

1-(dimethylamino)-1-[(3S)-1,1-dioxothiolan-3-yl]-3-(3-methylsulfanylpropyl)thiourea (PubChem CID 8902636) has the molecular formula C11H23N3O2S3 and a molecular weight of 325.53 g/mol. Its IUPAC name is 1-(dimethylamino)-1-[(3S)-1,1-dioxothiolan-3-yl]-3-(3-methylsulfanylpropyl)thiourea.

Molecular Properties

Compound Name1-(dimethylamino)-1-[(3S)-1,1-dioxothiolan-3-yl]-3-(3-methylsulfanylpropyl)thiourea
PubChem CID8902636
Molecular FormulaC11H23N3O2S3
Molecular Weight325.53 g/mol
Exact Mass325.10
IUPAC Name1-(dimethylamino)-1-[(3S)-1,1-dioxothiolan-3-yl]-3-(3-methylsulfanylpropyl)thiourea
SMILESCSCCCNC(=S)N([C@H]1CCS(=O)(=O)C1)N(C)C
InChIInChI=1S/C11H23N3O2S3/c1-13(2)14(10-5-8-19(15,16)9-10)11(17)12-6-4-7-18-3/h10H,4-9H2,1-3H3,(H,12,17)/t10-/m0/s1
InChIKeyAIEZLYNUZBMGIX-JTQLQIEISA-N
XLogP0.58
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.53
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

(1,1-Dioxo-1lambda6-thiolan-3-yl)thiourea
CID 2831200
N-(1,1-dioxidotetrahydrothiophen-3-yl)hydrazinecarbothioamide
CID 2772058
3-({[(Dimethylamino)amino]thioxomethyl}amino)thiolane-1,1-dione
CID 3768842
1,3-Bis(1,1-dioxidotetrahydrothiophen-3-yl)thiourea
CID 2831203
3-{[(Dimethylamino)thioxomethyl]amino}thiolane-1,1-dione
CID 2831206
3-Methyl-3-({[(methylethyl)amino]thioxomethyl}amino)thiolane-1,1-dione
CID 3958868
1-(1,1-Dioxidotetrahydrothiophen-3-yl)-3-methylthiourea
CID 2831168
3-{[(Butylamino)thioxomethyl]amino}-1-hydroxy-3-methylthiolan-1-one
CID 3703162
3-{(Dimethylamino)[(prop-2-enylamino)thioxomethyl]amino}thiolane-1,1-dione
CID 3703266
1-(Dimethylamino)-1-(1,1-dioxothiolan-3-yl)-3-(3-methylsulfanylpropyl)thiourea
CID 16275932
1-[(3R)-1,1-dioxothiolan-3-yl]-3-[(3S)-1,1-dioxothiolan-3-yl]thiourea
CID 1380509
1,3-bis[(3R)-1,1-dioxothiolan-3-yl]thiourea
CID 1380510

Frequently Asked Questions

What is the IUPAC name of 1-(dimethylamino)-1-[(3S)-1,1-dioxothiolan-3-yl]-3-(3-methylsulfanylpropyl)thiourea?
The IUPAC name of 1-(dimethylamino)-1-[(3S)-1,1-dioxothiolan-3-yl]-3-(3-methylsulfanylpropyl)thiourea (CID 8902636) is 1-(dimethylamino)-1-[(3S)-1,1-dioxothiolan-3-yl]-3-(3-methylsulfanylpropyl)thiourea.
What is the SMILES notation for 1-(dimethylamino)-1-[(3S)-1,1-dioxothiolan-3-yl]-3-(3-methylsulfanylpropyl)thiourea?
The canonical SMILES for 1-(dimethylamino)-1-[(3S)-1,1-dioxothiolan-3-yl]-3-(3-methylsulfanylpropyl)thiourea is CSCCCNC(=S)N([C@H]1CCS(=O)(=O)C1)N(C)C.
What is the InChIKey of 1-(dimethylamino)-1-[(3S)-1,1-dioxothiolan-3-yl]-3-(3-methylsulfanylpropyl)thiourea?
The InChIKey is AIEZLYNUZBMGIX-JTQLQIEISA-N. The full InChI is InChI=1S/C11H23N3O2S3/c1-13(2)14(10-5-8-19(15,16)9-10)11(17)12-6-4-7-18-3/h10H,4-9H2,1-3H3,(H,12,17)/t10-/m0/s1.
What are the key properties of 1-(dimethylamino)-1-[(3S)-1,1-dioxothiolan-3-yl]-3-(3-methylsulfanylpropyl)thiourea?
1-(dimethylamino)-1-[(3S)-1,1-dioxothiolan-3-yl]-3-(3-methylsulfanylpropyl)thiourea has a molecular weight of 325.53 g/mol, XLogP of 0.58, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(dimethylamino)-1-[(3S)-1,1-dioxothiolan-3-yl]-3-(3-methylsulfanylpropyl)thiourea is sourced from PubChem (CID 8902636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).