1-[[4-[(4-chloro-3-methylphenoxy)methyl]benzoyl]amino]-3-cyclopropylthiourea

C19H20ClN3O2S — CID 8626251

IUPAC1-[[4-[(4-chloro-3-methylphenoxy)methyl]benzoyl]amino]-3-cyclopropylthiourea
SMILESCc1cc(OCc2ccc(C(=O)NNC(=S)NC3CC3)cc2)ccc1Cl
InChIInChI=1S/C19H20ClN3O2S/c1-12-10-16(8-9-17(12)20)25-11-13-2-4-14(5-3-13)18(24)22-23-19(26)21-15-6-7-15/h2-5,8-10,15H,6-7,11H2,1H3,(H,22,24)(H2,21,23,26)
InChIKeyVOLGYYGIDPLPTL-UHFFFAOYSA-N
MW389.91 g/mol
LogP3.50
Rot. Bonds5

About 1-[[4-[(4-chloro-3-methylphenoxy)methyl]benzoyl]amino]-3-cyclopropylthiourea

1-[[4-[(4-chloro-3-methylphenoxy)methyl]benzoyl]amino]-3-cyclopropylthiourea (PubChem CID 8626251) has the molecular formula C19H20ClN3O2S and a molecular weight of 389.91 g/mol. Its IUPAC name is 1-[[4-[(4-chloro-3-methylphenoxy)methyl]benzoyl]amino]-3-cyclopropylthiourea.

Molecular Properties

Compound Name1-[[4-[(4-chloro-3-methylphenoxy)methyl]benzoyl]amino]-3-cyclopropylthiourea
PubChem CID8626251
Molecular FormulaC19H20ClN3O2S
Molecular Weight389.91 g/mol
Exact Mass389.10
IUPAC Name1-[[4-[(4-chloro-3-methylphenoxy)methyl]benzoyl]amino]-3-cyclopropylthiourea
SMILESCc1cc(OCc2ccc(C(=O)NNC(=S)NC3CC3)cc2)ccc1Cl
InChIInChI=1S/C19H20ClN3O2S/c1-12-10-16(8-9-17(12)20)25-11-13-2-4-14(5-3-13)18(24)22-23-19(26)21-15-6-7-15/h2-5,8-10,15H,6-7,11H2,1H3,(H,22,24)(H2,21,23,26)
InChIKeyVOLGYYGIDPLPTL-UHFFFAOYSA-N
XLogP3.50
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.91
LogP ≤ 53.50
H-Bond Donors ≤ 53
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-[[4-[(4-chloro-3-methylphenoxy)methyl]benzoyl]amino]-3-(2-methoxyethyl)thiourea
CID 8626240
N'-[4-[(4-chloro-3-methylphenoxy)methyl]benzoyl]pyridine-2-carbohydrazide
CID 24537801
N'-[4-[(4-chloro-3-methylphenoxy)methyl]benzoyl]-2-fluorobenzohydrazide
CID 18289024
N-[1-[2-[4-[(4-chloro-3-methylphenoxy)methyl]benzoyl]hydrazinyl]-1-oxopropan-2-yl]-2,2-dimethylpropanamide
CID 24658052
N-[3-[[[4-[(4-chloro-3-methylphenoxy)methyl]benzoyl]amino]carbamoyl]phenyl]methanesulfonamide
CID 31322107
N'-[4-[(4-chloro-3-methylphenoxy)methyl]benzoyl]-6-morpholin-4-ylpyridine-3-carbohydrazide
CID 24606049
4-[(4-chloro-3-methylphenoxy)methyl]-N-[(E)-3,3,3-trifluoropropylideneamino]benzamide
CID 19586029
N-[3-[2-[4-[(4-chloro-3-methylphenoxy)methyl]benzoyl]hydrazinyl]-3-oxopropyl]thiophene-3-carboxamide
CID 30458940
4-[(4-chlorophenoxy)methyl]-N-cyclopentylbenzamide
CID 9214566
N'-[4-[(4-chloro-3-methylphenoxy)methyl]benzoyl]-1-methyl-2-oxoquinoline-4-carbohydrazide
CID 55756044
N-(3-amino-1H-isoindol-2-ium-2-yl)-4-[(4-chloro-3-methylphenoxy)methyl]benzamide
CID 2406937
N'-[2-(4-chloro-3-methylphenoxy)acetyl]-4-(2-methoxyethoxy)benzohydrazide
CID 17353570

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[(4-chloro-3-methylphenoxy)methyl]benzoyl]amino]-3-cyclopropylthiourea?
The IUPAC name of 1-[[4-[(4-chloro-3-methylphenoxy)methyl]benzoyl]amino]-3-cyclopropylthiourea (CID 8626251) is 1-[[4-[(4-chloro-3-methylphenoxy)methyl]benzoyl]amino]-3-cyclopropylthiourea.
What is the SMILES notation for 1-[[4-[(4-chloro-3-methylphenoxy)methyl]benzoyl]amino]-3-cyclopropylthiourea?
The canonical SMILES for 1-[[4-[(4-chloro-3-methylphenoxy)methyl]benzoyl]amino]-3-cyclopropylthiourea is Cc1cc(OCc2ccc(C(=O)NNC(=S)NC3CC3)cc2)ccc1Cl.
What is the InChIKey of 1-[[4-[(4-chloro-3-methylphenoxy)methyl]benzoyl]amino]-3-cyclopropylthiourea?
The InChIKey is VOLGYYGIDPLPTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN3O2S/c1-12-10-16(8-9-17(12)20)25-11-13-2-4-14(5-3-13)18(24)22-23-19(26)21-15-6-7-15/h2-5,8-10,15H,6-7,11H2,1H3,(H,22,24)(H2,21,23,26).
What are the key properties of 1-[[4-[(4-chloro-3-methylphenoxy)methyl]benzoyl]amino]-3-cyclopropylthiourea?
1-[[4-[(4-chloro-3-methylphenoxy)methyl]benzoyl]amino]-3-cyclopropylthiourea has a molecular weight of 389.91 g/mol, XLogP of 3.50, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[(4-chloro-3-methylphenoxy)methyl]benzoyl]amino]-3-cyclopropylthiourea is sourced from PubChem (CID 8626251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).