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

C18H20ClN3O4S — CID 51391408

IUPAC1-[[5-[(4-chlorophenoxy)methyl]furan-2-carbonyl]amino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
SMILESO=C(NNC(=S)NC[C@H]1CCCO1)c1ccc(COc2ccc(Cl)cc2)o1
InChIInChI=1S/C18H20ClN3O4S/c19-12-3-5-13(6-4-12)25-11-15-7-8-16(26-15)17(23)21-22-18(27)20-10-14-2-1-9-24-14/h3-8,14H,1-2,9-11H2,(H,21,23)(H2,20,22,27)/t14-/m1/s1
InChIKeyYQOBCIVAXXJQSA-CQSZACIVSA-N
MW409.90 g/mol
LogP2.80
Rot. Bonds6

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

1-[[5-[(4-chlorophenoxy)methyl]furan-2-carbonyl]amino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea (PubChem CID 51391408) has the molecular formula C18H20ClN3O4S and a molecular weight of 409.90 g/mol. Its IUPAC name is 1-[[5-[(4-chlorophenoxy)methyl]furan-2-carbonyl]amino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea.

Molecular Properties

Compound Name1-[[5-[(4-chlorophenoxy)methyl]furan-2-carbonyl]amino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
PubChem CID51391408
Molecular FormulaC18H20ClN3O4S
Molecular Weight409.90 g/mol
Exact Mass409.09
IUPAC Name1-[[5-[(4-chlorophenoxy)methyl]furan-2-carbonyl]amino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
SMILESO=C(NNC(=S)NC[C@H]1CCCO1)c1ccc(COc2ccc(Cl)cc2)o1
InChIInChI=1S/C18H20ClN3O4S/c19-12-3-5-13(6-4-12)25-11-15-7-8-16(26-15)17(23)21-22-18(27)20-10-14-2-1-9-24-14/h3-8,14H,1-2,9-11H2,(H,21,23)(H2,20,22,27)/t14-/m1/s1
InChIKeyYQOBCIVAXXJQSA-CQSZACIVSA-N
XLogP2.80
TPSA84.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.90
LogP ≤ 52.80
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'}

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Related Compounds

1-[[5-[(4-methoxyphenoxy)methyl]furan-2-carbonyl]amino]-3-(oxolan-2-ylmethyl)thiourea
CID 3461291
1-[[(2S)-oxolan-2-yl]methyl]-3-[[5-[(4-propylphenoxy)methyl]furan-2-carbonyl]amino]thiourea
CID 40654999
N-(oxolan-2-ylmethyl)-5-(phenoxymethyl)furan-2-carboxamide
CID 24980461
5-[(4-ethoxyphenoxy)methyl]-N-[[(2R)-oxolan-2-yl]methyl]furan-2-carboxamide
CID 756937
4-[(4-chlorophenoxy)methyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 895178
5-[(3-chlorophenoxy)methyl]-N-(oxolan-2-ylmethyl)furan-2-carboxamide
CID 5039250
1-[(2-chlorobenzoyl)amino]-3-(oxolan-2-ylmethyl)thiourea
CID 47102501
1-[(5-chloro-2-methoxybenzoyl)amino]-3-(oxolan-2-ylmethyl)thiourea
CID 17373498
1-[[2-(4-methoxyphenyl)acetyl]amino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 40666280
2-[4-[(4-chlorophenyl)methoxy]phenyl]-N-(oxolan-2-ylmethyl)-1,3-thiazole-4-carboxamide
CID 42865858
N-(oxolan-2-ylmethyl)-4-(phenoxymethyl)benzamide
CID 24684666
1-[[4-(methylsulfanylmethyl)benzoyl]amino]-3-(oxolan-2-ylmethyl)thiourea
CID 24637230

Frequently Asked Questions

What is the IUPAC name of 1-[[5-[(4-chlorophenoxy)methyl]furan-2-carbonyl]amino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea?
The IUPAC name of 1-[[5-[(4-chlorophenoxy)methyl]furan-2-carbonyl]amino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea (CID 51391408) is 1-[[5-[(4-chlorophenoxy)methyl]furan-2-carbonyl]amino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea.
What is the SMILES notation for 1-[[5-[(4-chlorophenoxy)methyl]furan-2-carbonyl]amino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea?
The canonical SMILES for 1-[[5-[(4-chlorophenoxy)methyl]furan-2-carbonyl]amino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea is O=C(NNC(=S)NC[C@H]1CCCO1)c1ccc(COc2ccc(Cl)cc2)o1.
What is the InChIKey of 1-[[5-[(4-chlorophenoxy)methyl]furan-2-carbonyl]amino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea?
The InChIKey is YQOBCIVAXXJQSA-CQSZACIVSA-N. The full InChI is InChI=1S/C18H20ClN3O4S/c19-12-3-5-13(6-4-12)25-11-15-7-8-16(26-15)17(23)21-22-18(27)20-10-14-2-1-9-24-14/h3-8,14H,1-2,9-11H2,(H,21,23)(H2,20,22,27)/t14-/m1/s1.
What are the key properties of 1-[[5-[(4-chlorophenoxy)methyl]furan-2-carbonyl]amino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea?
1-[[5-[(4-chlorophenoxy)methyl]furan-2-carbonyl]amino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea has a molecular weight of 409.90 g/mol, XLogP of 2.80, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-[(4-chlorophenoxy)methyl]furan-2-carbonyl]amino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea is sourced from PubChem (CID 51391408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).