1-propan-2-yl-3-(9H-xanthene-9-carbonylamino)thiourea

C18H19N3O2S — CID 165342840

IUPAC1-propan-2-yl-3-(9H-xanthene-9-carbonylamino)thiourea
SMILESCC(C)NC(=S)NNC(=O)C1c2ccccc2Oc2ccccc21
InChIInChI=1S/C18H19N3O2S/c1-11(2)19-18(24)21-20-17(22)16-12-7-3-5-9-14(12)23-15-10-6-4-8-13(15)16/h3-11,16H,1-2H3,(H,20,22)(H2,19,21,24)
InChIKeyOLMLHIBIHCXLOG-UHFFFAOYSA-N
MW341.44 g/mol
LogP2.83
Rot. Bonds2

About 1-propan-2-yl-3-(9H-xanthene-9-carbonylamino)thiourea

1-propan-2-yl-3-(9H-xanthene-9-carbonylamino)thiourea (PubChem CID 165342840) has the molecular formula C18H19N3O2S and a molecular weight of 341.44 g/mol. Its IUPAC name is 1-propan-2-yl-3-(9H-xanthene-9-carbonylamino)thiourea.

Molecular Properties

Compound Name1-propan-2-yl-3-(9H-xanthene-9-carbonylamino)thiourea
PubChem CID165342840
Molecular FormulaC18H19N3O2S
Molecular Weight341.44 g/mol
Exact Mass341.12
IUPAC Name1-propan-2-yl-3-(9H-xanthene-9-carbonylamino)thiourea
SMILESCC(C)NC(=S)NNC(=O)C1c2ccccc2Oc2ccccc21
InChIInChI=1S/C18H19N3O2S/c1-11(2)19-18(24)21-20-17(22)16-12-7-3-5-9-14(12)23-15-10-6-4-8-13(15)16/h3-11,16H,1-2H3,(H,20,22)(H2,19,21,24)
InChIKeyOLMLHIBIHCXLOG-UHFFFAOYSA-N
XLogP2.83
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.44
LogP ≤ 52.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-(furan-2-ylmethyl)-3-(9H-xanthene-9-carbonylamino)thiourea
CID 2209096
2-methyl-1-(9H-xanthen-9-yl)propan-1-one
CID 79299133
1-(3-nitrophenyl)-3-(9H-xanthene-9-carbonylamino)thiourea
CID 3695354
3-methyl-4-(9H-xanthene-9-carbonylamino)butanoic acid
CID 120537025
N'-(4-fluorobenzoyl)-9H-xanthene-9-carbohydrazide
CID 4687348
N-(4-propan-2-ylphenyl)-9H-xanthene-9-carboxamide
CID 743802
N-(2-propan-2-ylphenyl)-9H-xanthene-9-carboxamide
CID 742969
(1R,6R)-3,4-dimethyl-6-[(9H-xanthene-9-carbonylamino)carbamoyl]cyclohex-3-ene-1-carboxylate
CID 7309915
N-[(2R)-2-pyrrolidin-1-ylpropyl]-9H-xanthene-9-carboxamide
CID 94100172
2-(9H-xanthene-9-carbonylamino)pentanoic acid
CID 120534631
N-(2-methyl-6-propan-2-ylphenyl)-9H-xanthene-9-carboxamide
CID 1312260
N-cyclohexyl-9H-xanthene-9-carboxamide
CID 718107

Frequently Asked Questions

What is the IUPAC name of 1-propan-2-yl-3-(9H-xanthene-9-carbonylamino)thiourea?
The IUPAC name of 1-propan-2-yl-3-(9H-xanthene-9-carbonylamino)thiourea (CID 165342840) is 1-propan-2-yl-3-(9H-xanthene-9-carbonylamino)thiourea.
What is the SMILES notation for 1-propan-2-yl-3-(9H-xanthene-9-carbonylamino)thiourea?
The canonical SMILES for 1-propan-2-yl-3-(9H-xanthene-9-carbonylamino)thiourea is CC(C)NC(=S)NNC(=O)C1c2ccccc2Oc2ccccc21.
What is the InChIKey of 1-propan-2-yl-3-(9H-xanthene-9-carbonylamino)thiourea?
The InChIKey is OLMLHIBIHCXLOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O2S/c1-11(2)19-18(24)21-20-17(22)16-12-7-3-5-9-14(12)23-15-10-6-4-8-13(15)16/h3-11,16H,1-2H3,(H,20,22)(H2,19,21,24).
What are the key properties of 1-propan-2-yl-3-(9H-xanthene-9-carbonylamino)thiourea?
1-propan-2-yl-3-(9H-xanthene-9-carbonylamino)thiourea has a molecular weight of 341.44 g/mol, XLogP of 2.83, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propan-2-yl-3-(9H-xanthene-9-carbonylamino)thiourea is sourced from PubChem (CID 165342840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).