1-[[2-(3-fluoro-4-methoxyphenyl)acetyl]amino]-3-[(2R)-2-methylheptyl]thiourea

C18H28FN3O2S — CID 9328318

IUPAC1-[[2-(3-fluoro-4-methoxyphenyl)acetyl]amino]-3-[(2R)-2-methylheptyl]thiourea
SMILESCCCCC[C@@H](C)CNC(=S)NNC(=O)Cc1ccc(OC)c(F)c1
InChIInChI=1S/C18H28FN3O2S/c1-4-5-6-7-13(2)12-20-18(25)22-21-17(23)11-14-8-9-16(24-3)15(19)10-14/h8-10,13H,4-7,11-12H2,1-3H3,(H,21,23)(H2,20,22,25)/t13-/m1/s1
InChIKeyMONPPPOPOVUMRI-CYBMUJFWSA-N
MW369.51 g/mol
LogP3.09
Rot. Bonds9

About 1-[[2-(3-fluoro-4-methoxyphenyl)acetyl]amino]-3-[(2R)-2-methylheptyl]thiourea

1-[[2-(3-fluoro-4-methoxyphenyl)acetyl]amino]-3-[(2R)-2-methylheptyl]thiourea (PubChem CID 9328318) has the molecular formula C18H28FN3O2S and a molecular weight of 369.51 g/mol. Its IUPAC name is 1-[[2-(3-fluoro-4-methoxyphenyl)acetyl]amino]-3-[(2R)-2-methylheptyl]thiourea.

Molecular Properties

Compound Name1-[[2-(3-fluoro-4-methoxyphenyl)acetyl]amino]-3-[(2R)-2-methylheptyl]thiourea
PubChem CID9328318
Molecular FormulaC18H28FN3O2S
Molecular Weight369.51 g/mol
Exact Mass369.19
IUPAC Name1-[[2-(3-fluoro-4-methoxyphenyl)acetyl]amino]-3-[(2R)-2-methylheptyl]thiourea
SMILESCCCCC[C@@H](C)CNC(=S)NNC(=O)Cc1ccc(OC)c(F)c1
InChIInChI=1S/C18H28FN3O2S/c1-4-5-6-7-13(2)12-20-18(25)22-21-17(23)11-14-8-9-16(24-3)15(19)10-14/h8-10,13H,4-7,11-12H2,1-3H3,(H,21,23)(H2,20,22,25)/t13-/m1/s1
InChIKeyMONPPPOPOVUMRI-CYBMUJFWSA-N
XLogP3.09
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.51
LogP ≤ 53.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[[2-(3-fluoro-4-methoxyphenyl)acetyl]amino]-3-(3-methylbutyl)thiourea
CID 9150513
1-[(2,4-dimethoxybenzoyl)amino]-3-[(2S)-2-methylheptyl]thiourea
CID 9327864
3-(3-fluoro-4-methoxyphenyl)-N-heptan-2-ylpropanamide
CID 134055920
N-(1-aminohexan-2-yl)-2-(3-fluoro-4-methoxyphenyl)acetamide
CID 119664954
1-[(3,5-dichloro-4-methoxybenzoyl)amino]-3-[(2S)-2-methylheptyl]thiourea
CID 9328347
N-(1-aminohexan-2-yl)-2-(3-fluoro-4-methoxyphenyl)acetamide;hydrochloride
CID 119664953
ethyl 2-[[2-(3-fluoro-4-methoxyphenyl)acetyl]amino]propanoate
CID 47368271
(2S)-2-[[2-(3-fluoro-4-methoxyphenyl)acetyl]amino]pentanoic acid
CID 107564593
1-[(3-fluoro-4-methoxyphenyl)methyl]-3-heptan-2-yl-2-methylguanidine;hydroiodide
CID 111195057
3-ethoxy-1-(3-fluoro-4-methoxyphenyl)-4-methylpentan-2-one
CID 116708613
2-(3-fluoro-4-methoxyphenyl)-N-(3-methoxypropyl)acetamide
CID 110766984
1-(3-fluoro-4-methoxyphenyl)-3-methyl-4-(methylamino)butan-2-one
CID 116586735

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(3-fluoro-4-methoxyphenyl)acetyl]amino]-3-[(2R)-2-methylheptyl]thiourea?
The IUPAC name of 1-[[2-(3-fluoro-4-methoxyphenyl)acetyl]amino]-3-[(2R)-2-methylheptyl]thiourea (CID 9328318) is 1-[[2-(3-fluoro-4-methoxyphenyl)acetyl]amino]-3-[(2R)-2-methylheptyl]thiourea.
What is the SMILES notation for 1-[[2-(3-fluoro-4-methoxyphenyl)acetyl]amino]-3-[(2R)-2-methylheptyl]thiourea?
The canonical SMILES for 1-[[2-(3-fluoro-4-methoxyphenyl)acetyl]amino]-3-[(2R)-2-methylheptyl]thiourea is CCCCC[C@@H](C)CNC(=S)NNC(=O)Cc1ccc(OC)c(F)c1.
What is the InChIKey of 1-[[2-(3-fluoro-4-methoxyphenyl)acetyl]amino]-3-[(2R)-2-methylheptyl]thiourea?
The InChIKey is MONPPPOPOVUMRI-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H28FN3O2S/c1-4-5-6-7-13(2)12-20-18(25)22-21-17(23)11-14-8-9-16(24-3)15(19)10-14/h8-10,13H,4-7,11-12H2,1-3H3,(H,21,23)(H2,20,22,25)/t13-/m1/s1.
What are the key properties of 1-[[2-(3-fluoro-4-methoxyphenyl)acetyl]amino]-3-[(2R)-2-methylheptyl]thiourea?
1-[[2-(3-fluoro-4-methoxyphenyl)acetyl]amino]-3-[(2R)-2-methylheptyl]thiourea has a molecular weight of 369.51 g/mol, XLogP of 3.09, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(3-fluoro-4-methoxyphenyl)acetyl]amino]-3-[(2R)-2-methylheptyl]thiourea is sourced from PubChem (CID 9328318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).