1-cyclopropyl-3-ethyl-1-[[2-[[4-(hydroxymethyl)-1,3-thiazol-2-yl]methoxy]-3-methoxyphenyl]methyl]thiourea

C19H25N3O3S2 — CID 46006549

IUPAC1-cyclopropyl-3-ethyl-1-[[2-[[4-(hydroxymethyl)-1,3-thiazol-2-yl]methoxy]-3-methoxyphenyl]methyl]thiourea
SMILESCCNC(=S)N(Cc1cccc(OC)c1OCc1nc(CO)cs1)C1CC1
InChIInChI=1S/C19H25N3O3S2/c1-3-20-19(26)22(15-7-8-15)9-13-5-4-6-16(24-2)18(13)25-11-17-21-14(10-23)12-27-17/h4-6,12,15,23H,3,7-11H2,1-2H3,(H,20,26)
InChIKeyAHGDLVCQZRMDKR-UHFFFAOYSA-N
MW407.56 g/mol
LogP3.08
Rot. Bonds9

About 1-cyclopropyl-3-ethyl-1-[[2-[[4-(hydroxymethyl)-1,3-thiazol-2-yl]methoxy]-3-methoxyphenyl]methyl]thiourea

1-cyclopropyl-3-ethyl-1-[[2-[[4-(hydroxymethyl)-1,3-thiazol-2-yl]methoxy]-3-methoxyphenyl]methyl]thiourea (PubChem CID 46006549) has the molecular formula C19H25N3O3S2 and a molecular weight of 407.56 g/mol. Its IUPAC name is 1-cyclopropyl-3-ethyl-1-[[2-[[4-(hydroxymethyl)-1,3-thiazol-2-yl]methoxy]-3-methoxyphenyl]methyl]thiourea.

Molecular Properties

Compound Name1-cyclopropyl-3-ethyl-1-[[2-[[4-(hydroxymethyl)-1,3-thiazol-2-yl]methoxy]-3-methoxyphenyl]methyl]thiourea
PubChem CID46006549
Molecular FormulaC19H25N3O3S2
Molecular Weight407.56 g/mol
Exact Mass407.13
IUPAC Name1-cyclopropyl-3-ethyl-1-[[2-[[4-(hydroxymethyl)-1,3-thiazol-2-yl]methoxy]-3-methoxyphenyl]methyl]thiourea
SMILESCCNC(=S)N(Cc1cccc(OC)c1OCc1nc(CO)cs1)C1CC1
InChIInChI=1S/C19H25N3O3S2/c1-3-20-19(26)22(15-7-8-15)9-13-5-4-6-16(24-2)18(13)25-11-17-21-14(10-23)12-27-17/h4-6,12,15,23H,3,7-11H2,1-2H3,(H,20,26)
InChIKeyAHGDLVCQZRMDKR-UHFFFAOYSA-N
XLogP3.08
TPSA66.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.56
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-cyclopropyl-3-(4-fluorophenyl)-1-[[2-[[4-(hydroxymethyl)-1,3-thiazol-2-yl]methoxy]-3-methoxyphenyl]methyl]thiourea
CID 46006548
N-cyclopropyl-N-[[2-[[4-(hydroxymethyl)-1,3-thiazol-2-yl]methoxy]-3-methoxyphenyl]methyl]-2-phenylacetamide
CID 42836795
N-cyclopropyl-3-fluoro-N-[[2-[[4-(hydroxymethyl)-1,3-thiazol-2-yl]methoxy]-3-methoxyphenyl]methyl]benzamide
CID 46006525
N-cyclopropyl-N-[[2-[[4-(hydroxymethyl)-1,3-thiazol-2-yl]methoxy]-3-methoxyphenyl]methyl]benzenesulfonamide
CID 42836829
[3-methoxy-2-[(2-propyl-1,3-thiazol-4-yl)methoxy]phenyl]methanol
CID 61487345
N-[(2S)-butan-2-yl]-N-[[2-[(2,6-dimethoxyphenoxy)methyl]-1,3-thiazol-4-yl]methyl]cyclopropanecarboxamide
CID 93165952
N-[[2-[(2,6-dimethoxyphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-(2-methoxyethyl)cyclopentanecarboxamide
CID 46009473
1-cyclopropyl-3-ethyl-1-[[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]urea
CID 24714685
N-[(2R)-butan-2-yl]-N-[[2-[(2,6-dimethoxyphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-3-methylbutanamide
CID 93165943
[3-ethoxy-2-[(2-propyl-1,3-thiazol-4-yl)methoxy]phenyl]methanol
CID 61487304
N-cyclopropyl-3-methyl-N-[[2-(naphthalen-1-yloxymethyl)-1,3-thiazol-4-yl]methyl]benzamide
CID 46009606
N-cyclopropyl-N-[[4-[[4-(hydroxymethyl)-1,3-thiazol-2-yl]methoxy]phenyl]methyl]-3-methylbenzamide
CID 42836686

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-3-ethyl-1-[[2-[[4-(hydroxymethyl)-1,3-thiazol-2-yl]methoxy]-3-methoxyphenyl]methyl]thiourea?
The IUPAC name of 1-cyclopropyl-3-ethyl-1-[[2-[[4-(hydroxymethyl)-1,3-thiazol-2-yl]methoxy]-3-methoxyphenyl]methyl]thiourea (CID 46006549) is 1-cyclopropyl-3-ethyl-1-[[2-[[4-(hydroxymethyl)-1,3-thiazol-2-yl]methoxy]-3-methoxyphenyl]methyl]thiourea.
What is the SMILES notation for 1-cyclopropyl-3-ethyl-1-[[2-[[4-(hydroxymethyl)-1,3-thiazol-2-yl]methoxy]-3-methoxyphenyl]methyl]thiourea?
The canonical SMILES for 1-cyclopropyl-3-ethyl-1-[[2-[[4-(hydroxymethyl)-1,3-thiazol-2-yl]methoxy]-3-methoxyphenyl]methyl]thiourea is CCNC(=S)N(Cc1cccc(OC)c1OCc1nc(CO)cs1)C1CC1.
What is the InChIKey of 1-cyclopropyl-3-ethyl-1-[[2-[[4-(hydroxymethyl)-1,3-thiazol-2-yl]methoxy]-3-methoxyphenyl]methyl]thiourea?
The InChIKey is AHGDLVCQZRMDKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O3S2/c1-3-20-19(26)22(15-7-8-15)9-13-5-4-6-16(24-2)18(13)25-11-17-21-14(10-23)12-27-17/h4-6,12,15,23H,3,7-11H2,1-2H3,(H,20,26).
What are the key properties of 1-cyclopropyl-3-ethyl-1-[[2-[[4-(hydroxymethyl)-1,3-thiazol-2-yl]methoxy]-3-methoxyphenyl]methyl]thiourea?
1-cyclopropyl-3-ethyl-1-[[2-[[4-(hydroxymethyl)-1,3-thiazol-2-yl]methoxy]-3-methoxyphenyl]methyl]thiourea has a molecular weight of 407.56 g/mol, XLogP of 3.08, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-3-ethyl-1-[[2-[[4-(hydroxymethyl)-1,3-thiazol-2-yl]methoxy]-3-methoxyphenyl]methyl]thiourea is sourced from PubChem (CID 46006549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).