1-[2-chloro-4-[7-(3-methylimidazol-4-yl)quinolin-4-yl]oxyphenyl]-3-cyclopropylthiourea

C23H20ClN5OS — CID 134333877

IUPAC1-[2-chloro-4-[7-(3-methylimidazol-4-yl)quinolin-4-yl]oxyphenyl]-3-cyclopropylthiourea
SMILESCn1cncc1-c1ccc2c(Oc3ccc(NC(=S)NC4CC4)c(Cl)c3)ccnc2c1
InChIInChI=1S/C23H20ClN5OS/c1-29-13-25-12-21(29)14-2-6-17-20(10-14)26-9-8-22(17)30-16-5-7-19(18(24)11-16)28-23(31)27-15-3-4-15/h2,5-13,15H,3-4H2,1H3,(H2,27,28,31)
InChIKeyMUMMHFXIVKXDGC-UHFFFAOYSA-N
MW449.97 g/mol
LogP5.53
Rot. Bonds5

About 1-[2-chloro-4-[7-(3-methylimidazol-4-yl)quinolin-4-yl]oxyphenyl]-3-cyclopropylthiourea

1-[2-chloro-4-[7-(3-methylimidazol-4-yl)quinolin-4-yl]oxyphenyl]-3-cyclopropylthiourea (PubChem CID 134333877) has the molecular formula C23H20ClN5OS and a molecular weight of 449.97 g/mol. Its IUPAC name is 1-[2-chloro-4-[7-(3-methylimidazol-4-yl)quinolin-4-yl]oxyphenyl]-3-cyclopropylthiourea.

Molecular Properties

Compound Name1-[2-chloro-4-[7-(3-methylimidazol-4-yl)quinolin-4-yl]oxyphenyl]-3-cyclopropylthiourea
PubChem CID134333877
Molecular FormulaC23H20ClN5OS
Molecular Weight449.97 g/mol
Exact Mass449.11
IUPAC Name1-[2-chloro-4-[7-(3-methylimidazol-4-yl)quinolin-4-yl]oxyphenyl]-3-cyclopropylthiourea
SMILESCn1cncc1-c1ccc2c(Oc3ccc(NC(=S)NC4CC4)c(Cl)c3)ccnc2c1
InChIInChI=1S/C23H20ClN5OS/c1-29-13-25-12-21(29)14-2-6-17-20(10-14)26-9-8-22(17)30-16-5-7-19(18(24)11-16)28-23(31)27-15-3-4-15/h2,5-13,15H,3-4H2,1H3,(H2,27,28,31)
InChIKeyMUMMHFXIVKXDGC-UHFFFAOYSA-N
XLogP5.53
TPSA64.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.97
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[2-chloro-4-(6-formyl-7-methoxyquinolin-4-yl)oxyphenyl]-3-cyclopropylthiourea
CID 145166585
1-[2-chloro-4-(6-formyl-7-methoxyquinolin-4-yl)oxyphenyl]-3-cyclopropylthiourea;N',N'-diethyl-N-methylpropane-1,3-diamine
CID 145166584
4-[3-chloro-4-(cyclopropylcarbamoylamino)phenoxy]-7-methoxy-N-pyridin-4-ylquinoline-6-carboxamide
CID 22936873
2-[4-[3-chloro-4-(cyclopropylcarbamoylamino)phenoxy]-7-methoxyquinolin-6-yl]acetamide
CID 140941284
4-[3-chloro-4-(cyclopropylcarbamoylamino)phenoxy]-7-(2-methoxyethoxy)quinoline-6-carboxylic acid
CID 58931191
4-[3-chloro-4-(cyclopropylcarbamoylamino)phenoxy]-N,7-dimethoxyquinoline-6-carboxamide
CID 10049743
4-[3-chloro-4-(cyclopropylcarbamoylamino)phenoxy]-N-(3-hydroxypropyl)-7-methoxyquinoline-6-carboxamide
CID 22936850
4-[3-chloro-4-(cyclopropylcarbamoylamino)phenoxy]-N-ethyl-7-(2-methoxyethoxy)quinoline-6-carboxamide
CID 22936717
1-(2-chloro-4-methoxyphenyl)-3-cyclohexylthiourea
CID 5220485
4-[3-chloro-4-(cyclopropylcarbamoylamino)phenoxy]-7-methoxy-N-(2-methoxyethyl)quinoline-6-carboxamide
CID 11540329
4-[3-chloro-4-(cyclopropylcarbamoylamino)phenoxy]-7-(7-sulfanylheptoxy)quinoline-6-carboxamide
CID 155184854
4-[3-chloro-4-[[(Z)-1-(cyclobutylamino)prop-1-enyl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide
CID 145166651

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-4-[7-(3-methylimidazol-4-yl)quinolin-4-yl]oxyphenyl]-3-cyclopropylthiourea?
The IUPAC name of 1-[2-chloro-4-[7-(3-methylimidazol-4-yl)quinolin-4-yl]oxyphenyl]-3-cyclopropylthiourea (CID 134333877) is 1-[2-chloro-4-[7-(3-methylimidazol-4-yl)quinolin-4-yl]oxyphenyl]-3-cyclopropylthiourea.
What is the SMILES notation for 1-[2-chloro-4-[7-(3-methylimidazol-4-yl)quinolin-4-yl]oxyphenyl]-3-cyclopropylthiourea?
The canonical SMILES for 1-[2-chloro-4-[7-(3-methylimidazol-4-yl)quinolin-4-yl]oxyphenyl]-3-cyclopropylthiourea is Cn1cncc1-c1ccc2c(Oc3ccc(NC(=S)NC4CC4)c(Cl)c3)ccnc2c1.
What is the InChIKey of 1-[2-chloro-4-[7-(3-methylimidazol-4-yl)quinolin-4-yl]oxyphenyl]-3-cyclopropylthiourea?
The InChIKey is MUMMHFXIVKXDGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN5OS/c1-29-13-25-12-21(29)14-2-6-17-20(10-14)26-9-8-22(17)30-16-5-7-19(18(24)11-16)28-23(31)27-15-3-4-15/h2,5-13,15H,3-4H2,1H3,(H2,27,28,31).
What are the key properties of 1-[2-chloro-4-[7-(3-methylimidazol-4-yl)quinolin-4-yl]oxyphenyl]-3-cyclopropylthiourea?
1-[2-chloro-4-[7-(3-methylimidazol-4-yl)quinolin-4-yl]oxyphenyl]-3-cyclopropylthiourea has a molecular weight of 449.97 g/mol, XLogP of 5.53, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-4-[7-(3-methylimidazol-4-yl)quinolin-4-yl]oxyphenyl]-3-cyclopropylthiourea is sourced from PubChem (CID 134333877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).