1-[(3-fluoro-4-methylbenzoyl)amino]-3-(3-methylbutyl)thiourea

C14H20FN3OS — CID 9090386

IUPAC1-[(3-fluoro-4-methylbenzoyl)amino]-3-(3-methylbutyl)thiourea
SMILESCc1ccc(C(=O)NNC(=S)NCCC(C)C)cc1F
InChIInChI=1S/C14H20FN3OS/c1-9(2)6-7-16-14(20)18-17-13(19)11-5-4-10(3)12(15)8-11/h4-5,8-9H,6-7H2,1-3H3,(H,17,19)(H2,16,18,20)
InChIKeyUARBXHFJQHECQO-UHFFFAOYSA-N
MW297.40 g/mol
LogP2.29
Rot. Bonds4

About 1-[(3-fluoro-4-methylbenzoyl)amino]-3-(3-methylbutyl)thiourea

1-[(3-fluoro-4-methylbenzoyl)amino]-3-(3-methylbutyl)thiourea (PubChem CID 9090386) has the molecular formula C14H20FN3OS and a molecular weight of 297.40 g/mol. Its IUPAC name is 1-[(3-fluoro-4-methylbenzoyl)amino]-3-(3-methylbutyl)thiourea.

Molecular Properties

Compound Name1-[(3-fluoro-4-methylbenzoyl)amino]-3-(3-methylbutyl)thiourea
PubChem CID9090386
Molecular FormulaC14H20FN3OS
Molecular Weight297.40 g/mol
Exact Mass297.13
IUPAC Name1-[(3-fluoro-4-methylbenzoyl)amino]-3-(3-methylbutyl)thiourea
SMILESCc1ccc(C(=O)NNC(=S)NCCC(C)C)cc1F
InChIInChI=1S/C14H20FN3OS/c1-9(2)6-7-16-14(20)18-17-13(19)11-5-4-10(3)12(15)8-11/h4-5,8-9H,6-7H2,1-3H3,(H,17,19)(H2,16,18,20)
InChIKeyUARBXHFJQHECQO-UHFFFAOYSA-N
XLogP2.29
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 52.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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

3-fluoro-4-methyl-N-[2-[[N'-methyl-N-(3-methylbutyl)carbamimidoyl]amino]ethyl]benzamide
CID 110979349
4-fluoro-3-methyl-N-(3-methylbutyl)benzamide
CID 63212522
4-[(3-fluoro-4-methylbenzoyl)amino]-2-methylbutanoic acid
CID 80539086
3-fluoro-N-(2-hydroxypropyl)-4-methylbenzamide
CID 42919303
3-fluoro-N-(1-hydroxy-4-methylpentan-2-yl)-4-methylbenzamide
CID 61247340
3-fluoro-4-methyl-N-(3-methyl-2-oxobutyl)benzamide
CID 64996528
5-[(3-fluoro-4-methylbenzoyl)amino]-2-methylpentanoic acid
CID 104682472
3-fluoro-N-[(2R)-1-hydroxypropan-2-yl]-4-methylbenzamide
CID 79031074
1-[(4-fluorobenzoyl)amino]-3-propylthiourea
CID 10611037
N'-(3-fluoro-4-methylbenzoyl)-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
CID 51275429
3-fluoro-4-methyl-N-[2-(propan-2-ylcarbamoylamino)ethyl]benzamide
CID 36506645
1-[(5-chloro-3-methyl-1-benzofuran-2-carbonyl)amino]-3-(3-methylbutyl)thiourea
CID 9090383

Frequently Asked Questions

What is the IUPAC name of 1-[(3-fluoro-4-methylbenzoyl)amino]-3-(3-methylbutyl)thiourea?
The IUPAC name of 1-[(3-fluoro-4-methylbenzoyl)amino]-3-(3-methylbutyl)thiourea (CID 9090386) is 1-[(3-fluoro-4-methylbenzoyl)amino]-3-(3-methylbutyl)thiourea.
What is the SMILES notation for 1-[(3-fluoro-4-methylbenzoyl)amino]-3-(3-methylbutyl)thiourea?
The canonical SMILES for 1-[(3-fluoro-4-methylbenzoyl)amino]-3-(3-methylbutyl)thiourea is Cc1ccc(C(=O)NNC(=S)NCCC(C)C)cc1F.
What is the InChIKey of 1-[(3-fluoro-4-methylbenzoyl)amino]-3-(3-methylbutyl)thiourea?
The InChIKey is UARBXHFJQHECQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FN3OS/c1-9(2)6-7-16-14(20)18-17-13(19)11-5-4-10(3)12(15)8-11/h4-5,8-9H,6-7H2,1-3H3,(H,17,19)(H2,16,18,20).
What are the key properties of 1-[(3-fluoro-4-methylbenzoyl)amino]-3-(3-methylbutyl)thiourea?
1-[(3-fluoro-4-methylbenzoyl)amino]-3-(3-methylbutyl)thiourea has a molecular weight of 297.40 g/mol, XLogP of 2.29, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-fluoro-4-methylbenzoyl)amino]-3-(3-methylbutyl)thiourea is sourced from PubChem (CID 9090386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).