1-[(3R)-1,1-dioxothiolan-3-yl]-3-[[(3S)-1,1-dioxothiolan-3-yl]amino]thiourea

C9H17N3O4S3 — CID 40603718

IUPAC1-[(3R)-1,1-dioxothiolan-3-yl]-3-[[(3S)-1,1-dioxothiolan-3-yl]amino]thiourea
SMILESO=S1(=O)CC[C@H](NNC(=S)N[C@@H]2CCS(=O)(=O)C2)C1
InChIInChI=1S/C9H17N3O4S3/c13-18(14)3-1-7(5-18)10-9(17)12-11-8-2-4-19(15,16)6-8/h7-8,11H,1-6H2,(H2,10,12,17)/t7-,8+/m1/s1
InChIKeyVDNOSIVUSRWVGX-SFYZADRCSA-N
MW327.45 g/mol
LogP-1.67
Rot. Bonds3

About 1-[(3R)-1,1-dioxothiolan-3-yl]-3-[[(3S)-1,1-dioxothiolan-3-yl]amino]thiourea

1-[(3R)-1,1-dioxothiolan-3-yl]-3-[[(3S)-1,1-dioxothiolan-3-yl]amino]thiourea (PubChem CID 40603718) has the molecular formula C9H17N3O4S3 and a molecular weight of 327.45 g/mol. Its IUPAC name is 1-[(3R)-1,1-dioxothiolan-3-yl]-3-[[(3S)-1,1-dioxothiolan-3-yl]amino]thiourea.

Molecular Properties

Compound Name1-[(3R)-1,1-dioxothiolan-3-yl]-3-[[(3S)-1,1-dioxothiolan-3-yl]amino]thiourea
PubChem CID40603718
Molecular FormulaC9H17N3O4S3
Molecular Weight327.45 g/mol
Exact Mass327.04
IUPAC Name1-[(3R)-1,1-dioxothiolan-3-yl]-3-[[(3S)-1,1-dioxothiolan-3-yl]amino]thiourea
SMILESO=S1(=O)CC[C@H](NNC(=S)N[C@@H]2CCS(=O)(=O)C2)C1
InChIInChI=1S/C9H17N3O4S3/c13-18(14)3-1-7(5-18)10-9(17)12-11-8-2-4-19(15,16)6-8/h7-8,11H,1-6H2,(H2,10,12,17)/t7-,8+/m1/s1
InChIKeyVDNOSIVUSRWVGX-SFYZADRCSA-N
XLogP-1.67
TPSA104.37 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.45
LogP ≤ 5-1.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylthiourea
CID 7178311
N-[[(3S)-1,1-dioxothiolan-3-yl]carbamothioyl]cyclohexanecarboxamide
CID 42546178
1-(1,1-dioxothiolan-3-yl)-3-propylthiourea
CID 74645340
N,N'-bis[(3S)-1,1-dioxothiolan-3-yl]oxamide
CID 7102189
1,3-bis(1,1-dioxothiolan-3-yl)urea
CID 2831152
N'-(1,1-dioxothiolan-3-yl)cyclohexanecarbohydrazide
CID 102566309
1-(1,1-dioxothiolan-3-yl)-3-[2-[(1,1-dioxothiolan-3-yl)carbamothioylamino]phenyl]thiourea
CID 102566913
3-[(3S)-1,1-dioxothiolan-3-yl]-1,1-bis(2-hydroxyethyl)thiourea
CID 40549359
O-propan-2-yl N-(1,1-dioxothiolan-3-yl)carbamothioate
CID 16637214
N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 7114858
N-cyclopropyl-N'-(1,1-dioxothiolan-3-yl)oxamide
CID 108526860
N-(1,1-dioxothiolan-3-yl)carbamoyl iodide
CID 126633838

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-1,1-dioxothiolan-3-yl]-3-[[(3S)-1,1-dioxothiolan-3-yl]amino]thiourea?
The IUPAC name of 1-[(3R)-1,1-dioxothiolan-3-yl]-3-[[(3S)-1,1-dioxothiolan-3-yl]amino]thiourea (CID 40603718) is 1-[(3R)-1,1-dioxothiolan-3-yl]-3-[[(3S)-1,1-dioxothiolan-3-yl]amino]thiourea.
What is the SMILES notation for 1-[(3R)-1,1-dioxothiolan-3-yl]-3-[[(3S)-1,1-dioxothiolan-3-yl]amino]thiourea?
The canonical SMILES for 1-[(3R)-1,1-dioxothiolan-3-yl]-3-[[(3S)-1,1-dioxothiolan-3-yl]amino]thiourea is O=S1(=O)CC[C@H](NNC(=S)N[C@@H]2CCS(=O)(=O)C2)C1.
What is the InChIKey of 1-[(3R)-1,1-dioxothiolan-3-yl]-3-[[(3S)-1,1-dioxothiolan-3-yl]amino]thiourea?
The InChIKey is VDNOSIVUSRWVGX-SFYZADRCSA-N. The full InChI is InChI=1S/C9H17N3O4S3/c13-18(14)3-1-7(5-18)10-9(17)12-11-8-2-4-19(15,16)6-8/h7-8,11H,1-6H2,(H2,10,12,17)/t7-,8+/m1/s1.
What are the key properties of 1-[(3R)-1,1-dioxothiolan-3-yl]-3-[[(3S)-1,1-dioxothiolan-3-yl]amino]thiourea?
1-[(3R)-1,1-dioxothiolan-3-yl]-3-[[(3S)-1,1-dioxothiolan-3-yl]amino]thiourea has a molecular weight of 327.45 g/mol, XLogP of -1.67, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-1,1-dioxothiolan-3-yl]-3-[[(3S)-1,1-dioxothiolan-3-yl]amino]thiourea is sourced from PubChem (CID 40603718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).