1-phenyl-3-[(2R,3S)-3-(phenylcarbamothioylamino)-1,4-dioxan-2-yl]thiourea

C18H20N4O2S2 — CID 51562701

IUPAC1-phenyl-3-[(2R,3S)-3-(phenylcarbamothioylamino)-1,4-dioxan-2-yl]thiourea
SMILESS=C(Nc1ccccc1)N[C@@H]1OCCO[C@@H]1NC(=S)Nc1ccccc1
InChIInChI=1S/C18H20N4O2S2/c25-17(19-13-7-3-1-4-8-13)21-15-16(24-12-11-23-15)22-18(26)20-14-9-5-2-6-10-14/h1-10,15-16H,11-12H2,(H2,19,21,25)(H2,20,22,26)/t15-,16+
InChIKeyMFZYZWHTLRFNKW-IYBDPMFKSA-N
MW388.52 g/mol
LogP2.66
Rot. Bonds4

About 1-phenyl-3-[(2R,3S)-3-(phenylcarbamothioylamino)-1,4-dioxan-2-yl]thiourea

1-phenyl-3-[(2R,3S)-3-(phenylcarbamothioylamino)-1,4-dioxan-2-yl]thiourea (PubChem CID 51562701) has the molecular formula C18H20N4O2S2 and a molecular weight of 388.52 g/mol. Its IUPAC name is 1-phenyl-3-[(2R,3S)-3-(phenylcarbamothioylamino)-1,4-dioxan-2-yl]thiourea.

Molecular Properties

Compound Name1-phenyl-3-[(2R,3S)-3-(phenylcarbamothioylamino)-1,4-dioxan-2-yl]thiourea
PubChem CID51562701
Molecular FormulaC18H20N4O2S2
Molecular Weight388.52 g/mol
Exact Mass388.10
IUPAC Name1-phenyl-3-[(2R,3S)-3-(phenylcarbamothioylamino)-1,4-dioxan-2-yl]thiourea
SMILESS=C(Nc1ccccc1)N[C@@H]1OCCO[C@@H]1NC(=S)Nc1ccccc1
InChIInChI=1S/C18H20N4O2S2/c25-17(19-13-7-3-1-4-8-13)21-15-16(24-12-11-23-15)22-18(26)20-14-9-5-2-6-10-14/h1-10,15-16H,11-12H2,(H2,19,21,25)(H2,20,22,26)/t15-,16+
InChIKeyMFZYZWHTLRFNKW-IYBDPMFKSA-N
XLogP2.66
TPSA66.58 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.52
LogP ≤ 52.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-phenyl-3-[(2R,3S)-3-(phenylcarbamothioylamino)-1,4-dioxan-2-yl]thiourea?
The IUPAC name of 1-phenyl-3-[(2R,3S)-3-(phenylcarbamothioylamino)-1,4-dioxan-2-yl]thiourea (CID 51562701) is 1-phenyl-3-[(2R,3S)-3-(phenylcarbamothioylamino)-1,4-dioxan-2-yl]thiourea.
What is the SMILES notation for 1-phenyl-3-[(2R,3S)-3-(phenylcarbamothioylamino)-1,4-dioxan-2-yl]thiourea?
The canonical SMILES for 1-phenyl-3-[(2R,3S)-3-(phenylcarbamothioylamino)-1,4-dioxan-2-yl]thiourea is S=C(Nc1ccccc1)N[C@@H]1OCCO[C@@H]1NC(=S)Nc1ccccc1.
What is the InChIKey of 1-phenyl-3-[(2R,3S)-3-(phenylcarbamothioylamino)-1,4-dioxan-2-yl]thiourea?
The InChIKey is MFZYZWHTLRFNKW-IYBDPMFKSA-N. The full InChI is InChI=1S/C18H20N4O2S2/c25-17(19-13-7-3-1-4-8-13)21-15-16(24-12-11-23-15)22-18(26)20-14-9-5-2-6-10-14/h1-10,15-16H,11-12H2,(H2,19,21,25)(H2,20,22,26)/t15-,16+.
What are the key properties of 1-phenyl-3-[(2R,3S)-3-(phenylcarbamothioylamino)-1,4-dioxan-2-yl]thiourea?
1-phenyl-3-[(2R,3S)-3-(phenylcarbamothioylamino)-1,4-dioxan-2-yl]thiourea has a molecular weight of 388.52 g/mol, XLogP of 2.66, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-3-[(2R,3S)-3-(phenylcarbamothioylamino)-1,4-dioxan-2-yl]thiourea is sourced from PubChem (CID 51562701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).