1-(oxolan-2-ylmethyl)-3-(N-phenylanilino)thiourea

C18H21N3OS — CID 71903145

IUPAC1-(oxolan-2-ylmethyl)-3-(N-phenylanilino)thiourea
SMILESS=C(NCC1CCCO1)NN(c1ccccc1)c1ccccc1
InChIInChI=1S/C18H21N3OS/c23-18(19-14-17-12-7-13-22-17)20-21(15-8-3-1-4-9-15)16-10-5-2-6-11-16/h1-6,8-11,17H,7,12-14H2,(H2,19,20,23)
InChIKeyDEBJPKDPUVZRLQ-UHFFFAOYSA-N
MW327.45 g/mol
LogP3.38
Rot. Bonds5

About 1-(oxolan-2-ylmethyl)-3-(N-phenylanilino)thiourea

1-(oxolan-2-ylmethyl)-3-(N-phenylanilino)thiourea (PubChem CID 71903145) has the molecular formula C18H21N3OS and a molecular weight of 327.45 g/mol. Its IUPAC name is 1-(oxolan-2-ylmethyl)-3-(N-phenylanilino)thiourea.

Molecular Properties

Compound Name1-(oxolan-2-ylmethyl)-3-(N-phenylanilino)thiourea
PubChem CID71903145
Molecular FormulaC18H21N3OS
Molecular Weight327.45 g/mol
Exact Mass327.14
IUPAC Name1-(oxolan-2-ylmethyl)-3-(N-phenylanilino)thiourea
SMILESS=C(NCC1CCCO1)NN(c1ccccc1)c1ccccc1
InChIInChI=1S/C18H21N3OS/c23-18(19-14-17-12-7-13-22-17)20-21(15-8-3-1-4-9-15)16-10-5-2-6-11-16/h1-6,8-11,17H,7,12-14H2,(H2,19,20,23)
InChIKeyDEBJPKDPUVZRLQ-UHFFFAOYSA-N
XLogP3.38
TPSA36.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.45
LogP ≤ 53.38
H-Bond Donors ≤ 52
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-methyl-3-[[(2R)-oxolan-2-yl]methyl]-1-phenylthiourea
CID 8620096
1-benzyl-3-[[(2S)-oxolan-2-yl]methylcarbamothioylamino]thiourea
CID 2448710
1,3-bis(oxolan-2-ylmethyl)thiourea
CID 19653607
1-[[(2R)-oxolan-2-yl]methyl]-3-[(2-phenylacetyl)amino]thiourea
CID 27038823
1-[4-(dimethylamino)phenyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 841681
1-(2-methylphenyl)-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 886428
1-[[(2S)-oxolan-2-yl]methyl]-3-(2-phenylsulfanylethyl)thiourea
CID 9284064
1-(2-aminophenyl)-3-(oxolan-2-ylmethyl)thiourea
CID 131865654
1-(oxolan-2-ylmethyl)-3-(1-phenylpropyl)thiourea
CID 19675335
1-[[(2R)-oxolan-2-yl]methylcarbamothioylamino]-3-phenylurea
CID 51455340
4-(dimethylamino)-N-(oxolan-2-ylmethyl)benzenecarbothioamide
CID 2983117
1-[[(2S)-oxolan-2-yl]methyl]-3-[(Z)-1-phenylbutylideneamino]thiourea
CID 7612932

Frequently Asked Questions

What is the IUPAC name of 1-(oxolan-2-ylmethyl)-3-(N-phenylanilino)thiourea?
The IUPAC name of 1-(oxolan-2-ylmethyl)-3-(N-phenylanilino)thiourea (CID 71903145) is 1-(oxolan-2-ylmethyl)-3-(N-phenylanilino)thiourea.
What is the SMILES notation for 1-(oxolan-2-ylmethyl)-3-(N-phenylanilino)thiourea?
The canonical SMILES for 1-(oxolan-2-ylmethyl)-3-(N-phenylanilino)thiourea is S=C(NCC1CCCO1)NN(c1ccccc1)c1ccccc1.
What is the InChIKey of 1-(oxolan-2-ylmethyl)-3-(N-phenylanilino)thiourea?
The InChIKey is DEBJPKDPUVZRLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3OS/c23-18(19-14-17-12-7-13-22-17)20-21(15-8-3-1-4-9-15)16-10-5-2-6-11-16/h1-6,8-11,17H,7,12-14H2,(H2,19,20,23).
What are the key properties of 1-(oxolan-2-ylmethyl)-3-(N-phenylanilino)thiourea?
1-(oxolan-2-ylmethyl)-3-(N-phenylanilino)thiourea has a molecular weight of 327.45 g/mol, XLogP of 3.38, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(oxolan-2-ylmethyl)-3-(N-phenylanilino)thiourea is sourced from PubChem (CID 71903145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).