1-[[(2S)-oxolan-2-yl]methyl]-3-[[5-[(4-propylphenoxy)methyl]furan-2-carbonyl]amino]thiourea

C21H27N3O4S — CID 40654999

IUPAC1-[[(2S)-oxolan-2-yl]methyl]-3-[[5-[(4-propylphenoxy)methyl]furan-2-carbonyl]amino]thiourea
SMILESCCCc1ccc(OCc2ccc(C(=O)NNC(=S)NC[C@@H]3CCCO3)o2)cc1
InChIInChI=1S/C21H27N3O4S/c1-2-4-15-6-8-16(9-7-15)27-14-18-10-11-19(28-18)20(25)23-24-21(29)22-13-17-5-3-12-26-17/h6-11,17H,2-5,12-14H2,1H3,(H,23,25)(H2,22,24,29)/t17-/m0/s1
InChIKeyJZPDHACSHNJDKA-KRWDZBQOSA-N
MW417.53 g/mol
LogP3.10
Rot. Bonds8

About 1-[[(2S)-oxolan-2-yl]methyl]-3-[[5-[(4-propylphenoxy)methyl]furan-2-carbonyl]amino]thiourea

1-[[(2S)-oxolan-2-yl]methyl]-3-[[5-[(4-propylphenoxy)methyl]furan-2-carbonyl]amino]thiourea (PubChem CID 40654999) has the molecular formula C21H27N3O4S and a molecular weight of 417.53 g/mol. Its IUPAC name is 1-[[(2S)-oxolan-2-yl]methyl]-3-[[5-[(4-propylphenoxy)methyl]furan-2-carbonyl]amino]thiourea.

Molecular Properties

Compound Name1-[[(2S)-oxolan-2-yl]methyl]-3-[[5-[(4-propylphenoxy)methyl]furan-2-carbonyl]amino]thiourea
PubChem CID40654999
Molecular FormulaC21H27N3O4S
Molecular Weight417.53 g/mol
Exact Mass417.17
IUPAC Name1-[[(2S)-oxolan-2-yl]methyl]-3-[[5-[(4-propylphenoxy)methyl]furan-2-carbonyl]amino]thiourea
SMILESCCCc1ccc(OCc2ccc(C(=O)NNC(=S)NC[C@@H]3CCCO3)o2)cc1
InChIInChI=1S/C21H27N3O4S/c1-2-4-15-6-8-16(9-7-15)27-14-18-10-11-19(28-18)20(25)23-24-21(29)22-13-17-5-3-12-26-17/h6-11,17H,2-5,12-14H2,1H3,(H,23,25)(H2,22,24,29)/t17-/m0/s1
InChIKeyJZPDHACSHNJDKA-KRWDZBQOSA-N
XLogP3.10
TPSA84.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.53
LogP ≤ 53.10
H-Bond Donors ≤ 53
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'}

Analyze 1-[[(2S)-oxolan-2-yl]methyl]-3-[[5-[(4-propylphenoxy)methyl]furan-2-carbonyl]amino]thiourea with MolForge

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Related Compounds

1-[[5-[(4-methoxyphenoxy)methyl]furan-2-carbonyl]amino]-3-(oxolan-2-ylmethyl)thiourea
CID 3461291
1-[[5-[(4-chlorophenoxy)methyl]furan-2-carbonyl]amino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 51391408
5-[(4-ethoxyphenoxy)methyl]-N-[[(2R)-oxolan-2-yl]methyl]furan-2-carboxamide
CID 756937
N-(oxolan-2-ylmethyl)-5-(phenoxymethyl)furan-2-carboxamide
CID 24980461
1-[[2-(4-methoxyphenyl)acetyl]amino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 40666280
N-methyl-5-[(4-propylphenoxy)methyl]furan-2-carboxamide
CID 19454672
5-[(3-chlorophenoxy)methyl]-N-(oxolan-2-ylmethyl)furan-2-carboxamide
CID 5039250
1-[[4-(methylsulfanylmethyl)benzoyl]amino]-3-(oxolan-2-ylmethyl)thiourea
CID 24637230
N-[[(2R)-oxolan-2-yl]methylcarbamothioyl]-4-pentoxybenzamide
CID 8714560
1-[[(2S)-oxolan-2-yl]methyl]-3-[(3,4,5-triethoxybenzoyl)amino]thiourea
CID 27000622
1-(4-ethoxyphenyl)-3-(oxolan-2-ylmethyl)thiourea
CID 2913013
N-(oxolan-2-ylmethyl)-4-(phenoxymethyl)benzamide
CID 24684666

Frequently Asked Questions

What is the IUPAC name of 1-[[(2S)-oxolan-2-yl]methyl]-3-[[5-[(4-propylphenoxy)methyl]furan-2-carbonyl]amino]thiourea?
The IUPAC name of 1-[[(2S)-oxolan-2-yl]methyl]-3-[[5-[(4-propylphenoxy)methyl]furan-2-carbonyl]amino]thiourea (CID 40654999) is 1-[[(2S)-oxolan-2-yl]methyl]-3-[[5-[(4-propylphenoxy)methyl]furan-2-carbonyl]amino]thiourea.
What is the SMILES notation for 1-[[(2S)-oxolan-2-yl]methyl]-3-[[5-[(4-propylphenoxy)methyl]furan-2-carbonyl]amino]thiourea?
The canonical SMILES for 1-[[(2S)-oxolan-2-yl]methyl]-3-[[5-[(4-propylphenoxy)methyl]furan-2-carbonyl]amino]thiourea is CCCc1ccc(OCc2ccc(C(=O)NNC(=S)NC[C@@H]3CCCO3)o2)cc1.
What is the InChIKey of 1-[[(2S)-oxolan-2-yl]methyl]-3-[[5-[(4-propylphenoxy)methyl]furan-2-carbonyl]amino]thiourea?
The InChIKey is JZPDHACSHNJDKA-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H27N3O4S/c1-2-4-15-6-8-16(9-7-15)27-14-18-10-11-19(28-18)20(25)23-24-21(29)22-13-17-5-3-12-26-17/h6-11,17H,2-5,12-14H2,1H3,(H,23,25)(H2,22,24,29)/t17-/m0/s1.
What are the key properties of 1-[[(2S)-oxolan-2-yl]methyl]-3-[[5-[(4-propylphenoxy)methyl]furan-2-carbonyl]amino]thiourea?
1-[[(2S)-oxolan-2-yl]methyl]-3-[[5-[(4-propylphenoxy)methyl]furan-2-carbonyl]amino]thiourea has a molecular weight of 417.53 g/mol, XLogP of 3.10, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2S)-oxolan-2-yl]methyl]-3-[[5-[(4-propylphenoxy)methyl]furan-2-carbonyl]amino]thiourea is sourced from PubChem (CID 40654999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).