1-[(3R,4R)-1,1-dioxo-4-(phenylcarbamoylamino)thiolan-3-yl]-3-phenylurea

C18H20N4O4S — CID 7721133

IUPAC1-[(3R,4R)-1,1-dioxo-4-(phenylcarbamoylamino)thiolan-3-yl]-3-phenylurea
SMILESO=C(Nc1ccccc1)N[C@H]1CS(=O)(=O)C[C@@H]1NC(=O)Nc1ccccc1
InChIInChI=1S/C18H20N4O4S/c23-17(19-13-7-3-1-4-8-13)21-15-11-27(25,26)12-16(15)22-18(24)20-14-9-5-2-6-10-14/h1-10,15-16H,11-12H2,(H2,19,21,23)(H2,20,22,24)/t15-,16-/m0/s1
InChIKeyCDJGWHWJYJXGDV-HOTGVXAUSA-N
MW388.45 g/mol
LogP1.80
Rot. Bonds4

About 1-[(3R,4R)-1,1-dioxo-4-(phenylcarbamoylamino)thiolan-3-yl]-3-phenylurea

1-[(3R,4R)-1,1-dioxo-4-(phenylcarbamoylamino)thiolan-3-yl]-3-phenylurea (PubChem CID 7721133) has the molecular formula C18H20N4O4S and a molecular weight of 388.45 g/mol. Its IUPAC name is 1-[(3R,4R)-1,1-dioxo-4-(phenylcarbamoylamino)thiolan-3-yl]-3-phenylurea.

Molecular Properties

Compound Name1-[(3R,4R)-1,1-dioxo-4-(phenylcarbamoylamino)thiolan-3-yl]-3-phenylurea
PubChem CID7721133
Molecular FormulaC18H20N4O4S
Molecular Weight388.45 g/mol
Exact Mass388.12
IUPAC Name1-[(3R,4R)-1,1-dioxo-4-(phenylcarbamoylamino)thiolan-3-yl]-3-phenylurea
SMILESO=C(Nc1ccccc1)N[C@H]1CS(=O)(=O)C[C@@H]1NC(=O)Nc1ccccc1
InChIInChI=1S/C18H20N4O4S/c23-17(19-13-7-3-1-4-8-13)21-15-11-27(25,26)12-16(15)22-18(24)20-14-9-5-2-6-10-14/h1-10,15-16H,11-12H2,(H2,19,21,23)(H2,20,22,24)/t15-,16-/m0/s1
InChIKeyCDJGWHWJYJXGDV-HOTGVXAUSA-N
XLogP1.80
TPSA116.40 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.45
LogP ≤ 51.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-chloro-1,1-dioxothiolan-3-yl)-3-(4-fluorophenyl)urea
CID 43853153
1-(2-aminocyclopentyl)-3-phenylurea
CID 63251660
1-(1-methylazetidin-3-yl)-3-phenylurea
CID 70794092
1-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-phenylurea
CID 11892921
1-[(3R,4S)-4-chloro-1,1-dioxothiolan-3-yl]-3-(2-chlorophenyl)urea
CID 129375199
1-(azetidin-3-yl)-3-phenylurea
CID 66185847
1-[[(3R,4R)-4-hydroxy-1,1-dioxothiolan-3-yl]amino]-3-phenylthiourea
CID 1369641
1-(4-chloro-1,1-dioxothiolan-3-yl)-3-(4-phenylphenyl)thiourea
CID 43828102
1-phenyl-3-(thiolan-3-yl)urea
CID 2805565
(3R,4R)-4-anilino-1,1-dioxothiolane-3-sulfonic acid
CID 40547544
2-[(2S,5R,6R)-6-(hydroxymethyl)-5-(phenylcarbamoylamino)oxan-2-yl]acetic acid
CID 54640634
cis-(1R,3S)-3-(phenylcarbamoylamino)cyclopentane-1-carboxylic acid
CID 106321479

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4R)-1,1-dioxo-4-(phenylcarbamoylamino)thiolan-3-yl]-3-phenylurea?
The IUPAC name of 1-[(3R,4R)-1,1-dioxo-4-(phenylcarbamoylamino)thiolan-3-yl]-3-phenylurea (CID 7721133) is 1-[(3R,4R)-1,1-dioxo-4-(phenylcarbamoylamino)thiolan-3-yl]-3-phenylurea.
What is the SMILES notation for 1-[(3R,4R)-1,1-dioxo-4-(phenylcarbamoylamino)thiolan-3-yl]-3-phenylurea?
The canonical SMILES for 1-[(3R,4R)-1,1-dioxo-4-(phenylcarbamoylamino)thiolan-3-yl]-3-phenylurea is O=C(Nc1ccccc1)N[C@H]1CS(=O)(=O)C[C@@H]1NC(=O)Nc1ccccc1.
What is the InChIKey of 1-[(3R,4R)-1,1-dioxo-4-(phenylcarbamoylamino)thiolan-3-yl]-3-phenylurea?
The InChIKey is CDJGWHWJYJXGDV-HOTGVXAUSA-N. The full InChI is InChI=1S/C18H20N4O4S/c23-17(19-13-7-3-1-4-8-13)21-15-11-27(25,26)12-16(15)22-18(24)20-14-9-5-2-6-10-14/h1-10,15-16H,11-12H2,(H2,19,21,23)(H2,20,22,24)/t15-,16-/m0/s1.
What are the key properties of 1-[(3R,4R)-1,1-dioxo-4-(phenylcarbamoylamino)thiolan-3-yl]-3-phenylurea?
1-[(3R,4R)-1,1-dioxo-4-(phenylcarbamoylamino)thiolan-3-yl]-3-phenylurea has a molecular weight of 388.45 g/mol, XLogP of 1.80, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4R)-1,1-dioxo-4-(phenylcarbamoylamino)thiolan-3-yl]-3-phenylurea is sourced from PubChem (CID 7721133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).