1-[[2-[(3-fluorophenyl)methylsulfanyl]acetyl]amino]-3-(2-methylpropyl)thiourea

C14H20FN3OS2 — CID 2210039

IUPAC1-[[2-[(3-fluorophenyl)methylsulfanyl]acetyl]amino]-3-(2-methylpropyl)thiourea
SMILESCC(C)CNC(=S)NNC(=O)CSCc1cccc(F)c1
InChIInChI=1S/C14H20FN3OS2/c1-10(2)7-16-14(20)18-17-13(19)9-21-8-11-4-3-5-12(15)6-11/h3-6,10H,7-9H2,1-2H3,(H,17,19)(H2,16,18,20)
InChIKeyYZFZQXFLEVBFPD-UHFFFAOYSA-N
MW329.47 g/mol
LogP2.21
Rot. Bonds6

About 1-[[2-[(3-fluorophenyl)methylsulfanyl]acetyl]amino]-3-(2-methylpropyl)thiourea

1-[[2-[(3-fluorophenyl)methylsulfanyl]acetyl]amino]-3-(2-methylpropyl)thiourea (PubChem CID 2210039) has the molecular formula C14H20FN3OS2 and a molecular weight of 329.47 g/mol. Its IUPAC name is 1-[[2-[(3-fluorophenyl)methylsulfanyl]acetyl]amino]-3-(2-methylpropyl)thiourea.

Molecular Properties

Compound Name1-[[2-[(3-fluorophenyl)methylsulfanyl]acetyl]amino]-3-(2-methylpropyl)thiourea
PubChem CID2210039
Molecular FormulaC14H20FN3OS2
Molecular Weight329.47 g/mol
Exact Mass329.10
IUPAC Name1-[[2-[(3-fluorophenyl)methylsulfanyl]acetyl]amino]-3-(2-methylpropyl)thiourea
SMILESCC(C)CNC(=S)NNC(=O)CSCc1cccc(F)c1
InChIInChI=1S/C14H20FN3OS2/c1-10(2)7-16-14(20)18-17-13(19)9-21-8-11-4-3-5-12(15)6-11/h3-6,10H,7-9H2,1-2H3,(H,17,19)(H2,16,18,20)
InChIKeyYZFZQXFLEVBFPD-UHFFFAOYSA-N
XLogP2.21
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.47
LogP ≤ 52.21
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-methyl-3-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]thiourea
CID 2211712
1-[[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-3-[(4-methylphenyl)methyl]thiourea
CID 17373657
2-[(3-fluorophenyl)methyl-methylamino]-N-(2-methylpropyl)acetamide
CID 86976781
2-benzylsulfanyl-N-(2-methylpropylcarbamoyl)acetamide
CID 2647854
N-[(3,4-dichlorophenyl)methyl]-2-[(3-fluorophenyl)methylsulfanyl]acetamide
CID 3379552
2-[(3-fluorophenyl)methylsulfanyl]-N-(furan-2-ylmethyl)acetamide
CID 51168945
2-[(3-bromophenyl)methylsulfanyl]-N-(3-fluorophenyl)acetamide
CID 30471958
2-[(3-fluorophenyl)methylsulfonyl]-N-(2-methylpropyl)propanamide
CID 47155894
N-[2-(4-fluorophenyl)-2-hydroxyethyl]-2-[(3-methylphenyl)methylsulfanyl]acetamide
CID 110888958
2-[(3-methylphenyl)methylsulfanyl]-N-(3-methyl-2-propan-2-ylbutyl)acetamide
CID 102914560
1-(3,4-dimethylphenyl)-3-[[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]thiourea
CID 17373655
N-[(2-bromo-5-fluorophenyl)methyl]-2-[(3-methylphenyl)methylsulfanyl]acetamide
CID 55900343

Frequently Asked Questions

What is the IUPAC name of 1-[[2-[(3-fluorophenyl)methylsulfanyl]acetyl]amino]-3-(2-methylpropyl)thiourea?
The IUPAC name of 1-[[2-[(3-fluorophenyl)methylsulfanyl]acetyl]amino]-3-(2-methylpropyl)thiourea (CID 2210039) is 1-[[2-[(3-fluorophenyl)methylsulfanyl]acetyl]amino]-3-(2-methylpropyl)thiourea.
What is the SMILES notation for 1-[[2-[(3-fluorophenyl)methylsulfanyl]acetyl]amino]-3-(2-methylpropyl)thiourea?
The canonical SMILES for 1-[[2-[(3-fluorophenyl)methylsulfanyl]acetyl]amino]-3-(2-methylpropyl)thiourea is CC(C)CNC(=S)NNC(=O)CSCc1cccc(F)c1.
What is the InChIKey of 1-[[2-[(3-fluorophenyl)methylsulfanyl]acetyl]amino]-3-(2-methylpropyl)thiourea?
The InChIKey is YZFZQXFLEVBFPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FN3OS2/c1-10(2)7-16-14(20)18-17-13(19)9-21-8-11-4-3-5-12(15)6-11/h3-6,10H,7-9H2,1-2H3,(H,17,19)(H2,16,18,20).
What are the key properties of 1-[[2-[(3-fluorophenyl)methylsulfanyl]acetyl]amino]-3-(2-methylpropyl)thiourea?
1-[[2-[(3-fluorophenyl)methylsulfanyl]acetyl]amino]-3-(2-methylpropyl)thiourea has a molecular weight of 329.47 g/mol, XLogP of 2.21, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[(3-fluorophenyl)methylsulfanyl]acetyl]amino]-3-(2-methylpropyl)thiourea is sourced from PubChem (CID 2210039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).