1-[[(3R,4R)-4-hydroxy-1,1-dioxothiolan-3-yl]amino]-3-phenylthiourea

C11H15N3O3S2 — CID 1369641

IUPAC1-[[(3R,4R)-4-hydroxy-1,1-dioxothiolan-3-yl]amino]-3-phenylthiourea
SMILESO=S1(=O)C[C@H](NNC(=S)Nc2ccccc2)[C@@H](O)C1
InChIInChI=1S/C11H15N3O3S2/c15-10-7-19(16,17)6-9(10)13-14-11(18)12-8-4-2-1-3-5-8/h1-5,9-10,13,15H,6-7H2,(H2,12,14,18)/t9-,10-/m0/s1
InChIKeyRBAKDQSYVJNMMK-UWVGGRQHSA-N
MW301.39 g/mol
LogP-0.36
Rot. Bonds3

About 1-[[(3R,4R)-4-hydroxy-1,1-dioxothiolan-3-yl]amino]-3-phenylthiourea

1-[[(3R,4R)-4-hydroxy-1,1-dioxothiolan-3-yl]amino]-3-phenylthiourea (PubChem CID 1369641) has the molecular formula C11H15N3O3S2 and a molecular weight of 301.39 g/mol. Its IUPAC name is 1-[[(3R,4R)-4-hydroxy-1,1-dioxothiolan-3-yl]amino]-3-phenylthiourea.

Molecular Properties

Compound Name1-[[(3R,4R)-4-hydroxy-1,1-dioxothiolan-3-yl]amino]-3-phenylthiourea
PubChem CID1369641
Molecular FormulaC11H15N3O3S2
Molecular Weight301.39 g/mol
Exact Mass301.06
IUPAC Name1-[[(3R,4R)-4-hydroxy-1,1-dioxothiolan-3-yl]amino]-3-phenylthiourea
SMILESO=S1(=O)C[C@H](NNC(=S)Nc2ccccc2)[C@@H](O)C1
InChIInChI=1S/C11H15N3O3S2/c15-10-7-19(16,17)6-9(10)13-14-11(18)12-8-4-2-1-3-5-8/h1-5,9-10,13,15H,6-7H2,(H2,12,14,18)/t9-,10-/m0/s1
InChIKeyRBAKDQSYVJNMMK-UWVGGRQHSA-N
XLogP-0.36
TPSA90.46 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 5-0.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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-[(3R,4R)-1,1-dioxo-4-(phenylcarbamoylamino)thiolan-3-yl]-3-phenylurea
CID 7721133
1-(4-chloro-1,1-dioxothiolan-3-yl)-3-(4-phenylphenyl)thiourea
CID 43828102
1-(methylamino)-3-phenylthiourea
CID 13456646
(3S,4R)-4-(3-hydroxyanilino)-1,1-dioxothiolan-3-ol
CID 7058971
(3S,4S)-4-(benzhydrylamino)-1,1-dioxothiolan-3-ol
CID 129323198
1-(cyclopropanecarbonylamino)-3-phenylthiourea
CID 680998
4-(2-hydroxyanilino)-1,1-dioxothiolan-3-ol
CID 3635149
1-phenyl-3-[(phenylcarbamothioylamino)carbamothioylamino]urea
CID 102154024
N-[3-[[(3R,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]amino]phenyl]acetamide
CID 6987651
1-[(1,2-dioxo-3,3a,4,5,5a,6,7,8,8a,8b-decahydroacenaphthylen-3-yl)amino]-3-phenylthiourea
CID 90773157
4-(2-bromoanilino)-1,1-dioxothiolan-3-ol
CID 21238967
(3S,4R)-4-(2-chloroanilino)-1,1-dioxothiolan-3-ol
CID 2435929

Frequently Asked Questions

What is the IUPAC name of 1-[[(3R,4R)-4-hydroxy-1,1-dioxothiolan-3-yl]amino]-3-phenylthiourea?
The IUPAC name of 1-[[(3R,4R)-4-hydroxy-1,1-dioxothiolan-3-yl]amino]-3-phenylthiourea (CID 1369641) is 1-[[(3R,4R)-4-hydroxy-1,1-dioxothiolan-3-yl]amino]-3-phenylthiourea.
What is the SMILES notation for 1-[[(3R,4R)-4-hydroxy-1,1-dioxothiolan-3-yl]amino]-3-phenylthiourea?
The canonical SMILES for 1-[[(3R,4R)-4-hydroxy-1,1-dioxothiolan-3-yl]amino]-3-phenylthiourea is O=S1(=O)C[C@H](NNC(=S)Nc2ccccc2)[C@@H](O)C1.
What is the InChIKey of 1-[[(3R,4R)-4-hydroxy-1,1-dioxothiolan-3-yl]amino]-3-phenylthiourea?
The InChIKey is RBAKDQSYVJNMMK-UWVGGRQHSA-N. The full InChI is InChI=1S/C11H15N3O3S2/c15-10-7-19(16,17)6-9(10)13-14-11(18)12-8-4-2-1-3-5-8/h1-5,9-10,13,15H,6-7H2,(H2,12,14,18)/t9-,10-/m0/s1.
What are the key properties of 1-[[(3R,4R)-4-hydroxy-1,1-dioxothiolan-3-yl]amino]-3-phenylthiourea?
1-[[(3R,4R)-4-hydroxy-1,1-dioxothiolan-3-yl]amino]-3-phenylthiourea has a molecular weight of 301.39 g/mol, XLogP of -0.36, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3R,4R)-4-hydroxy-1,1-dioxothiolan-3-yl]amino]-3-phenylthiourea is sourced from PubChem (CID 1369641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).